REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tbh_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLDGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.710 176.600 0.184 0.000 0.988 6 K CA 0.000 56.343 56.287 0.093 0.000 0.838 6 K CB 0.000 32.623 32.500 0.205 0.000 1.064 7 P HA 0.417 nan 4.420 nan 0.000 0.278 7 P C -0.628 176.681 177.300 0.015 0.000 1.238 7 P CA -0.615 62.527 63.100 0.070 0.000 0.794 7 P CB 0.571 32.291 31.700 0.034 0.000 0.955 8 I N 1.968 122.491 120.570 -0.078 0.000 2.474 8 I HA 0.410 4.578 4.170 -0.004 0.000 0.294 8 I C 0.194 176.231 176.117 -0.132 0.000 1.005 8 I CA -0.622 60.540 61.300 -0.231 0.000 1.113 8 I CB 1.605 39.275 38.000 -0.550 0.000 1.289 8 I HN 0.436 nan 8.210 nan 0.000 0.436 9 E N 5.562 125.705 120.200 -0.095 0.000 2.241 9 E HA 0.521 4.869 4.350 -0.004 0.000 0.263 9 E C -1.465 175.116 176.600 -0.031 0.000 0.882 9 E CA -0.608 55.771 56.400 -0.036 0.000 0.769 9 E CB 1.670 31.376 29.700 0.010 0.000 1.185 9 E HN 0.346 nan 8.360 nan 0.000 0.415 10 I N 4.611 125.172 120.570 -0.015 0.000 2.532 10 I HA 0.315 4.483 4.170 -0.004 0.000 0.292 10 I C -0.139 175.987 176.117 0.014 0.000 1.014 10 I CA -0.155 61.142 61.300 -0.004 0.000 1.340 10 I CB 1.108 39.107 38.000 -0.003 0.000 1.422 10 I HN 0.554 nan 8.210 nan 0.000 0.528 11 I N 4.297 124.862 120.570 -0.008 0.000 2.529 11 I HA 0.337 4.504 4.170 -0.004 0.000 0.284 11 I C 0.167 176.282 176.117 -0.004 0.000 1.088 11 I CA -0.554 60.720 61.300 -0.044 0.000 1.062 11 I CB 1.694 39.616 38.000 -0.131 0.000 1.218 11 I HN 0.660 nan 8.210 nan 0.000 0.442 12 G N 4.439 113.244 108.800 0.008 0.000 2.364 12 G HA2 0.535 4.492 3.960 -0.004 0.000 0.267 12 G HA3 0.535 4.492 3.960 -0.004 0.000 0.267 12 G C -0.049 174.884 174.900 0.055 0.000 1.233 12 G CA -0.239 44.880 45.100 0.032 0.000 0.885 12 G HN 0.739 nan 8.290 nan 0.000 0.490 13 A N 5.115 128.022 122.820 0.145 0.000 2.938 13 A HA 0.610 4.927 4.320 -0.004 0.000 0.344 13 A C -2.144 175.676 177.584 0.394 0.000 1.142 13 A CA -1.333 50.905 52.037 0.335 0.000 0.841 13 A CB 1.064 20.262 19.000 0.330 0.000 1.083 13 A HN 0.482 nan 8.150 nan 0.000 0.479 14 P HA 0.200 nan 4.420 nan 0.000 0.237 14 P C -0.985 176.594 177.300 0.465 0.000 1.788 14 P CA 0.255 63.531 63.100 0.293 0.000 1.061 14 P CB -0.472 31.326 31.700 0.163 0.000 1.967 15 F N 2.251 122.352 119.950 0.251 0.000 2.520 15 F HA 0.447 4.971 4.527 -0.005 0.000 0.322 15 F C 0.492 176.330 175.800 0.065 0.000 1.103 15 F CA -0.597 57.485 58.000 0.136 0.000 0.926 15 F CB 2.235 41.169 39.000 -0.110 0.000 1.154 15 F HN 0.079 nan 8.300 nan 0.000 0.453 16 S N 2.787 118.115 115.700 -0.620 0.000 2.941 16 S HA 0.256 4.723 4.470 -0.004 0.000 0.248 16 S C 0.128 174.418 174.600 -0.516 0.000 0.962 16 S CA -0.542 57.417 58.200 -0.402 0.000 1.092 16 S CB 0.016 63.112 63.200 -0.175 0.000 1.113 16 S HN 0.561 nan 8.310 nan 0.000 0.512 17 K N 1.239 121.069 120.400 -0.950 0.000 2.387 17 K HA 0.422 4.740 4.320 -0.004 0.000 0.198 17 K C 1.587 178.106 176.600 -0.135 0.000 1.022 17 K CA 0.531 56.528 56.287 -0.483 0.000 1.128 17 K CB -0.127 32.095 32.500 -0.463 0.000 0.853 17 K HN 0.539 nan 8.250 nan 0.000 0.523 18 G N 0.186 108.944 108.800 -0.069 0.000 2.939 18 G HA2 -0.046 3.911 3.960 -0.004 0.000 0.210 18 G HA3 -0.046 3.911 3.960 -0.004 0.000 0.210 18 G C 0.020 174.933 174.900 0.021 0.000 1.160 18 G CA -0.035 45.098 45.100 0.056 0.000 0.770 18 G HN 0.369 nan 8.290 nan 0.000 0.543 19 Q N -1.244 118.542 119.800 -0.022 0.000 2.456 19 Q HA 0.465 4.803 4.340 -0.004 0.000 0.284 19 Q C -2.625 173.358 176.000 -0.028 0.000 1.061 19 Q CA -1.833 53.961 55.803 -0.015 0.000 0.799 19 Q CB 2.012 30.748 28.738 -0.004 0.000 1.445 19 Q HN -0.180 nan 8.270 nan 0.000 0.411 20 P HA -0.086 nan 4.420 nan 0.000 0.215 20 P C -0.404 176.885 177.300 -0.019 0.000 1.157 20 P CA 1.104 64.195 63.100 -0.015 0.000 0.863 20 P CB 0.174 31.869 31.700 -0.007 0.000 0.787 21 R N 0.943 121.435 120.500 -0.014 0.000 2.498 21 R HA 0.220 4.558 4.340 -0.004 0.000 0.334 21 R C 0.819 177.107 176.300 -0.020 0.000 1.106 21 R CA -0.168 55.925 56.100 -0.011 0.000 0.995 21 R CB -0.628 29.671 30.300 -0.001 0.000 0.989 21 R HN 0.120 nan 8.270 nan 0.000 0.455 22 G N 0.551 109.338 108.800 -0.021 0.000 2.406 22 G HA2 0.382 4.340 3.960 -0.004 0.000 0.251 22 G HA3 0.382 4.340 3.960 -0.004 0.000 0.251 22 G C 0.817 175.711 174.900 -0.011 0.000 1.271 22 G CA 0.370 45.455 45.100 -0.025 0.000 0.859 22 G HN 0.672 nan 8.290 nan 0.000 0.540 23 G N -0.195 108.600 108.800 -0.008 0.000 3.675 23 G HA2 -0.133 3.824 3.960 -0.004 0.000 0.206 23 G HA3 -0.133 3.824 3.960 -0.004 0.000 0.206 23 G C 1.283 176.192 174.900 0.014 0.000 1.086 23 G CA 0.781 45.885 45.100 0.006 0.000 0.894 23 G HN 1.581 nan 8.290 nan 0.000 0.412 24 V N 1.523 121.446 119.914 0.014 0.000 3.330 24 V HA 0.099 4.216 4.120 -0.004 0.000 0.273 24 V C 2.124 178.247 176.094 0.048 0.000 1.179 24 V CA 2.162 64.481 62.300 0.031 0.000 1.174 24 V CB -0.411 31.433 31.823 0.036 0.000 0.794 24 V HN 0.625 nan 8.190 nan 0.000 0.527 25 E N 1.522 121.746 120.200 0.041 0.000 2.481 25 E HA -0.101 4.246 4.350 -0.004 0.000 0.195 25 E C 1.295 177.934 176.600 0.064 0.000 1.047 25 E CA 0.534 56.976 56.400 0.071 0.000 0.867 25 E CB -0.174 29.564 29.700 0.062 0.000 0.858 25 E HN 0.677 nan 8.360 nan 0.000 0.513 26 K N 0.724 121.151 120.400 0.045 0.000 2.437 26 K HA 0.226 4.543 4.320 -0.004 0.000 0.205 26 K C 1.466 178.087 176.600 0.035 0.000 1.026 26 K CA 0.301 56.610 56.287 0.037 0.000 1.153 26 K CB 0.873 33.389 32.500 0.026 0.000 0.863 26 K HN 0.180 nan 8.250 nan 0.000 0.502 27 G N 2.597 111.423 108.800 0.044 0.000 2.425 27 G HA2 -0.119 3.838 3.960 -0.004 0.000 0.213 27 G HA3 -0.119 3.838 3.960 -0.004 0.000 0.213 27 G C -1.058 173.862 174.900 0.034 0.000 1.201 27 G CA 0.351 45.473 45.100 0.038 0.000 0.799 27 G HN 0.129 nan 8.290 nan 0.000 0.534 28 P HA -0.059 nan 4.420 nan 0.000 0.217 28 P C 2.001 179.317 177.300 0.026 0.000 1.148 28 P CA 1.863 64.985 63.100 0.036 0.000 0.828 28 P CB -0.041 31.688 31.700 0.048 0.000 0.783 29 A N -0.245 122.591 122.820 0.027 0.000 1.897 29 A HA 0.012 4.330 4.320 -0.004 0.000 0.215 29 A C 2.282 179.875 177.584 0.016 0.000 1.181 29 A CA 1.754 53.803 52.037 0.020 0.000 0.620 29 A CB -1.438 17.575 19.000 0.021 0.000 0.821 29 A HN 0.195 nan 8.150 nan 0.000 0.443 30 A N -0.321 122.509 122.820 0.017 0.000 1.929 30 A HA 0.102 4.420 4.320 -0.004 0.000 0.216 30 A C 2.133 179.724 177.584 0.011 0.000 1.176 30 A CA 1.184 53.229 52.037 0.014 0.000 0.628 30 A CB -0.485 18.524 19.000 0.016 0.000 0.816 30 A HN 0.442 nan 8.150 nan 0.000 0.444 31 L N -1.103 120.127 121.223 0.011 0.000 2.027 31 L HA -0.144 4.193 4.340 -0.004 0.000 0.206 31 L C 2.852 179.726 176.870 0.006 0.000 1.074 31 L CA 1.253 56.096 54.840 0.006 0.000 0.745 31 L CB -0.520 41.541 42.059 0.004 0.000 0.898 31 L HN 0.338 nan 8.230 nan 0.000 0.433 32 R N 0.233 120.738 120.500 0.008 0.000 2.120 32 R HA -0.179 4.159 4.340 -0.004 0.000 0.234 32 R C 2.189 178.493 176.300 0.006 0.000 1.123 32 R CA 1.006 57.110 56.100 0.007 0.000 0.975 32 R CB -0.171 30.134 30.300 0.008 0.000 0.866 32 R HN 0.063 nan 8.270 nan 0.000 0.446 33 K N 0.623 121.028 120.400 0.007 0.000 2.439 33 K HA -0.004 4.313 4.320 -0.004 0.000 0.197 33 K C 1.055 177.659 176.600 0.006 0.000 1.041 33 K CA 0.999 57.290 56.287 0.007 0.000 0.970 33 K CB 0.167 32.672 32.500 0.008 0.000 0.773 33 K HN 0.129 nan 8.250 nan 0.000 0.479 34 A N -0.750 122.073 122.820 0.006 0.000 2.423 34 A HA 0.442 4.760 4.320 -0.004 0.000 0.246 34 A C 1.077 178.665 177.584 0.006 0.000 1.278 34 A CA 0.241 52.282 52.037 0.006 0.000 0.903 34 A CB -0.403 18.601 19.000 0.007 0.000 0.997 34 A HN 0.367 nan 8.150 nan 0.000 0.510 35 G N -0.905 107.898 108.800 0.005 0.000 2.143 35 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.249 35 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.249 35 G C 0.825 175.727 174.900 0.004 0.000 0.981 35 G CA 0.552 45.655 45.100 0.004 0.000 0.665 35 G HN 0.961 nan 8.290 nan 0.000 0.528 36 L N 0.457 121.681 121.223 0.003 0.000 2.081 36 L HA 0.007 4.344 4.340 -0.004 0.000 0.212 36 L C 2.662 179.532 176.870 0.000 0.000 1.080 36 L CA 2.947 57.789 54.840 0.002 0.000 0.754 36 L CB -0.380 41.680 42.059 0.002 0.000 0.893 36 L HN 0.307 nan 8.230 nan 0.000 0.433 37 V N -1.060 118.852 119.914 -0.003 0.000 2.649 37 V HA -0.093 4.025 4.120 -0.004 0.000 0.248 37 V C 2.365 178.453 176.094 -0.010 0.000 1.054 37 V CA 1.235 63.530 62.300 -0.009 0.000 1.073 37 V CB -0.394 31.424 31.823 -0.008 0.000 0.699 37 V HN 0.376 nan 8.190 nan 0.000 0.463 38 E N 0.369 120.567 120.200 -0.004 0.000 2.112 38 E HA -0.076 4.272 4.350 -0.004 0.000 0.190 38 E C 2.174 178.774 176.600 0.001 0.000 0.979 38 E CA 0.725 57.124 56.400 -0.002 0.000 0.814 38 E CB -0.190 29.510 29.700 0.001 0.000 0.762 38 E HN 0.503 nan 8.360 nan 0.000 0.460 39 K N 0.278 120.680 120.400 0.004 0.000 2.097 39 K HA -0.035 4.282 4.320 -0.004 0.000 0.206 39 K C 2.009 178.615 176.600 0.010 0.000 1.049 39 K CA 0.771 57.063 56.287 0.008 0.000 0.933 39 K CB -0.126 32.379 32.500 0.010 0.000 0.717 39 K HN 0.094 nan 8.250 nan 0.000 0.442 40 L N 1.145 122.370 121.223 0.002 0.000 2.131 40 L HA -0.192 4.145 4.340 -0.004 0.000 0.210 40 L C 1.939 178.802 176.870 -0.012 0.000 1.092 40 L CA 1.295 56.128 54.840 -0.012 0.000 0.759 40 L CB -0.159 41.868 42.059 -0.054 0.000 0.903 40 L HN 0.165 nan 8.230 nan 0.000 0.435 41 K N -0.246 120.150 120.400 -0.008 0.000 2.439 41 K HA -0.129 4.189 4.320 -0.004 0.000 0.197 41 K C 1.505 178.112 176.600 0.011 0.000 1.041 41 K CA 0.695 56.981 56.287 -0.002 0.000 0.970 41 K CB 0.058 32.555 32.500 -0.005 0.000 0.773 41 K HN 0.401 nan 8.250 nan 0.000 0.479 42 E N 0.665 120.875 120.200 0.016 0.000 2.481 42 E HA -0.051 4.297 4.350 -0.004 0.000 0.195 42 E C 0.703 177.321 176.600 0.030 0.000 1.047 42 E CA 0.474 56.887 56.400 0.021 0.000 0.867 42 E CB 0.237 29.949 29.700 0.020 0.000 0.858 42 E HN 0.350 nan 8.360 nan 0.000 0.513 43 T N -0.827 113.755 114.554 0.048 0.000 2.833 43 T HA 0.054 4.402 4.350 -0.004 0.000 0.292 43 T C 1.008 175.744 174.700 0.059 0.000 1.031 43 T CA -0.641 61.505 62.100 0.077 0.000 0.937 43 T CB 0.750 69.720 68.868 0.170 0.000 1.256 43 T HN 0.129 nan 8.240 nan 0.000 0.551 44 E N -0.823 119.400 120.200 0.038 0.000 2.403 44 E HA 0.115 4.462 4.350 -0.004 0.000 0.187 44 E C -0.912 175.564 176.600 -0.207 0.000 1.073 44 E CA -0.486 55.861 56.400 -0.089 0.000 0.888 44 E CB -0.253 29.363 29.700 -0.141 0.000 1.035 44 E HN 0.630 nan 8.360 nan 0.000 0.471 45 Y N 0.495 120.765 120.300 -0.050 0.000 2.567 45 Y HA 0.357 4.903 4.550 -0.006 0.000 0.333 45 Y C 0.429 176.272 175.900 -0.095 0.000 1.106 45 Y CA -1.243 56.803 58.100 -0.090 0.000 1.157 45 Y CB 1.183 39.527 38.460 -0.194 0.000 1.277 45 Y HN -0.052 nan 8.280 nan 0.000 0.490 46 N N 0.783 119.532 118.700 0.082 0.000 2.424 46 N HA 0.389 5.126 4.740 -0.004 0.000 0.271 46 N C -1.513 173.988 175.510 -0.016 0.000 0.985 46 N CA -0.253 52.807 53.050 0.016 0.000 0.921 46 N CB 2.002 40.492 38.487 0.006 0.000 1.149 46 N HN 0.219 nan 8.380 nan 0.000 0.492 47 V N 2.496 122.389 119.914 -0.035 0.000 2.459 47 V HA 0.471 4.589 4.120 -0.004 0.000 0.295 47 V C 0.293 176.363 176.094 -0.040 0.000 1.029 47 V CA -0.739 61.523 62.300 -0.064 0.000 0.874 47 V CB 1.945 33.722 31.823 -0.077 0.000 0.985 47 V HN 0.557 nan 8.190 nan 0.000 0.438 48 R N 2.419 122.897 120.500 -0.036 0.000 2.561 48 R HA 0.398 4.735 4.340 -0.004 0.000 0.297 48 R C -1.341 174.957 176.300 -0.004 0.000 0.969 48 R CA -0.614 55.475 56.100 -0.018 0.000 0.879 48 R CB 1.643 31.936 30.300 -0.011 0.000 1.178 48 R HN 0.705 nan 8.270 nan 0.000 0.445 49 D N 2.720 123.119 120.400 -0.000 0.000 2.467 49 D HA 0.050 4.687 4.640 -0.004 0.000 0.220 49 D C 0.701 177.027 176.300 0.043 0.000 1.103 49 D CA -0.037 53.975 54.000 0.020 0.000 0.886 49 D CB 0.681 41.484 40.800 0.004 0.000 1.025 49 D HN 0.639 nan 8.370 nan 0.000 0.514 50 H N 3.445 122.497 119.070 -0.031 0.000 2.422 50 H HA -0.089 4.464 4.556 -0.005 0.000 0.298 50 H C 0.881 176.187 175.328 -0.038 0.000 1.098 50 H CA 1.801 57.830 56.048 -0.033 0.000 1.315 50 H CB 0.447 30.190 29.762 -0.031 0.000 1.382 50 H HN 0.693 nan 8.280 nan 0.000 0.523 51 G N 0.611 109.489 108.800 0.130 0.000 2.661 51 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.685 51 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.685 51 G C -1.301 173.637 174.900 0.062 0.000 1.298 51 G CA -0.146 44.992 45.100 0.064 0.000 0.855 51 G HN 0.361 nan 8.290 nan 0.000 0.560 52 D N -0.223 120.182 120.400 0.008 0.000 2.372 52 D HA 0.499 5.136 4.640 -0.004 0.000 0.243 52 D C 1.097 177.335 176.300 -0.103 0.000 1.121 52 D CA 0.113 54.092 54.000 -0.035 0.000 0.898 52 D CB 0.788 41.568 40.800 -0.033 0.000 1.202 52 D HN 0.511 nan 8.370 nan 0.000 0.428 53 L N 0.693 121.771 121.223 -0.242 0.000 2.379 53 L HA 0.547 4.884 4.340 -0.004 0.000 0.269 53 L C 0.284 176.784 176.870 -0.616 0.000 1.084 53 L CA -0.951 53.617 54.840 -0.453 0.000 0.802 53 L CB 1.159 42.803 42.059 -0.692 0.000 1.175 53 L HN 0.344 nan 8.230 nan 0.000 0.448 54 A N 2.643 125.165 122.820 -0.496 0.000 2.316 54 A HA 0.588 4.905 4.320 -0.004 0.000 0.324 54 A C -0.893 176.510 177.584 -0.301 0.000 1.375 54 A CA -0.431 51.411 52.037 -0.325 0.000 0.882 54 A CB -0.237 18.678 19.000 -0.141 0.000 1.152 54 A HN 0.417 nan 8.150 nan 0.000 0.512 55 F N 2.503 122.478 119.950 0.041 0.000 2.445 55 F HA 0.328 4.853 4.527 -0.005 0.000 0.359 55 F C 0.943 176.774 175.800 0.052 0.000 1.101 55 F CA -0.644 57.372 58.000 0.027 0.000 1.177 55 F CB 1.023 40.061 39.000 0.063 0.000 1.110 55 F HN 0.429 nan 8.300 nan 0.000 0.522 56 V N 1.216 121.239 119.914 0.183 0.000 2.446 56 V HA 0.161 4.279 4.120 -0.004 0.000 0.276 56 V C 0.334 176.509 176.094 0.136 0.000 1.030 56 V CA -0.810 61.560 62.300 0.117 0.000 1.033 56 V CB 0.621 32.481 31.823 0.063 0.000 0.993 56 V HN 0.653 nan 8.190 nan 0.000 0.477 57 D N 3.824 124.303 120.400 0.132 0.000 2.425 57 D HA 0.133 4.771 4.640 -0.004 0.000 0.247 57 D C -0.274 176.080 176.300 0.090 0.000 1.147 57 D CA 0.175 54.252 54.000 0.127 0.000 0.879 57 D CB 1.784 42.647 40.800 0.105 0.000 1.179 57 D HN 0.548 nan 8.370 nan 0.000 0.456 58 V N 6.976 126.944 119.914 0.090 0.000 2.406 58 V HA 0.223 4.340 4.120 -0.004 0.000 0.272 58 V C -1.651 174.480 176.094 0.061 0.000 1.043 58 V CA -1.195 61.145 62.300 0.067 0.000 0.915 58 V CB 1.297 33.157 31.823 0.063 0.000 0.988 58 V HN 0.520 nan 8.190 nan 0.000 0.466 59 P HA 0.188 nan 4.420 nan 0.000 0.278 59 P C 0.036 177.364 177.300 0.045 0.000 1.238 59 P CA -0.231 62.896 63.100 0.045 0.000 0.794 59 P CB 0.466 32.189 31.700 0.038 0.000 0.955 60 N N 0.517 119.243 118.700 0.044 0.000 2.740 60 N HA -0.210 4.527 4.740 -0.004 0.000 0.248 60 N C -0.489 175.054 175.510 0.055 0.000 1.062 60 N CA 0.704 53.782 53.050 0.046 0.000 0.704 60 N CB -1.749 36.763 38.487 0.041 0.000 0.968 60 N HN 0.454 nan 8.380 nan 0.000 0.547 61 D N 0.034 120.471 120.400 0.061 0.000 2.608 61 D HA 0.158 4.795 4.640 -0.004 0.000 0.224 61 D C -0.491 175.859 176.300 0.084 0.000 1.123 61 D CA 0.056 54.101 54.000 0.075 0.000 1.030 61 D CB -0.284 40.565 40.800 0.080 0.000 1.093 61 D HN 0.277 nan 8.370 nan 0.000 0.497 62 S N 2.866 118.618 115.700 0.087 0.000 2.563 62 S HA 0.108 4.575 4.470 -0.004 0.000 0.284 62 S C -2.091 172.585 174.600 0.127 0.000 1.331 62 S CA -0.795 57.461 58.200 0.094 0.000 1.047 62 S CB 0.572 63.827 63.200 0.092 0.000 0.859 62 S HN 0.422 nan 8.310 nan 0.000 0.514 63 P HA 0.159 nan 4.420 nan 0.000 0.271 63 P C -0.740 176.677 177.300 0.196 0.000 1.216 63 P CA -0.188 62.994 63.100 0.137 0.000 0.771 63 P CB 0.241 31.989 31.700 0.081 0.000 0.864 64 F N 4.474 124.467 119.950 0.071 0.000 2.390 64 F HA 0.172 4.696 4.527 -0.004 0.000 0.361 64 F C 1.421 177.256 175.800 0.058 0.000 1.124 64 F CA 0.264 58.308 58.000 0.074 0.000 1.149 64 F CB -0.108 38.955 39.000 0.105 0.000 1.160 64 F HN 0.532 nan 8.300 nan 0.000 0.501 65 Q N 3.143 122.719 119.800 -0.373 0.000 2.242 65 Q HA -0.383 3.955 4.340 -0.004 0.000 0.398 65 Q C 1.127 177.054 176.000 -0.122 0.000 0.872 65 Q CA 2.594 58.207 55.803 -0.318 0.000 0.979 65 Q CB -1.393 27.061 28.738 -0.473 0.000 2.023 65 Q HN 0.808 nan 8.270 nan 0.000 0.895 66 I N 0.143 120.665 120.570 -0.080 0.000 4.139 66 I HA 0.099 4.267 4.170 -0.004 0.000 0.320 66 I C 0.114 176.249 176.117 0.030 0.000 1.290 66 I CA 0.119 61.406 61.300 -0.021 0.000 1.253 66 I CB 1.101 39.083 38.000 -0.030 0.000 1.122 66 I HN 0.087 nan 8.210 nan 0.000 0.421 67 V N 3.590 123.551 119.914 0.079 0.000 2.585 67 V HA 0.001 4.118 4.120 -0.004 0.000 0.296 67 V C 0.270 176.448 176.094 0.140 0.000 1.035 67 V CA 0.215 62.593 62.300 0.129 0.000 1.084 67 V CB 0.330 32.286 31.823 0.221 0.000 0.953 67 V HN 0.178 nan 8.190 nan 0.000 0.483 68 K N 3.837 124.302 120.400 0.107 0.000 2.098 68 K HA 0.305 4.623 4.320 -0.004 0.000 0.261 68 K C 0.473 177.146 176.600 0.122 0.000 0.987 68 K CA -0.656 55.690 56.287 0.098 0.000 0.916 68 K CB 0.387 32.923 32.500 0.060 0.000 1.039 68 K HN 0.764 nan 8.250 nan 0.000 0.455 69 N N 0.795 119.563 118.700 0.113 0.000 2.700 69 N HA -0.165 4.572 4.740 -0.004 0.000 0.265 69 N C -2.303 173.311 175.510 0.173 0.000 0.975 69 N CA 0.153 53.279 53.050 0.125 0.000 0.800 69 N CB -1.226 37.321 38.487 0.101 0.000 0.908 69 N HN 0.439 nan 8.380 nan 0.000 0.551 70 P HA -0.173 nan 4.420 nan 0.000 0.212 70 P C 1.522 178.942 177.300 0.199 0.000 1.178 70 P CA 1.573 64.824 63.100 0.250 0.000 0.915 70 P CB 0.129 31.965 31.700 0.227 0.000 0.788 71 R N -0.748 119.819 120.500 0.112 0.000 2.096 71 R HA -0.033 4.304 4.340 -0.004 0.000 0.235 71 R C 2.458 178.773 176.300 0.024 0.000 1.127 71 R CA 1.467 57.589 56.100 0.037 0.000 0.968 71 R CB -1.144 29.183 30.300 0.044 0.000 0.861 71 R HN 0.164 nan 8.270 nan 0.000 0.440 72 S N 0.513 116.271 115.700 0.097 0.000 2.382 72 S HA -0.076 4.392 4.470 -0.004 0.000 0.228 72 S C 2.081 176.776 174.600 0.157 0.000 1.027 72 S CA 1.147 59.437 58.200 0.151 0.000 0.991 72 S CB -0.014 63.321 63.200 0.224 0.000 0.823 72 S HN 0.091 nan 8.310 nan 0.000 0.469 73 V N 1.193 121.228 119.914 0.201 0.000 2.453 73 V HA -0.033 4.084 4.120 -0.004 0.000 0.247 73 V C 2.540 178.528 176.094 -0.177 0.000 1.048 73 V CA 1.704 64.099 62.300 0.159 0.000 1.049 73 V CB -1.299 30.732 31.823 0.345 0.000 0.672 73 V HN 0.556 nan 8.190 nan 0.000 0.457 74 G N 0.278 108.856 108.800 -0.370 0.000 2.404 74 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.215 74 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.215 74 G C 1.588 176.320 174.900 -0.280 0.000 1.174 74 G CA 1.094 45.675 45.100 -0.865 0.000 0.780 74 G HN 0.482 nan 8.290 nan 0.000 0.537 75 K N 1.233 121.502 120.400 -0.220 0.000 2.155 75 K HA 0.256 4.574 4.320 -0.004 0.000 0.203 75 K C 2.495 178.924 176.600 -0.285 0.000 1.052 75 K CA 1.445 57.612 56.287 -0.200 0.000 0.948 75 K CB -0.567 31.867 32.500 -0.109 0.000 0.728 75 K HN 0.149 nan 8.250 nan 0.000 0.448 76 A N 0.768 123.333 122.820 -0.426 0.000 1.969 76 A HA -0.093 4.224 4.320 -0.004 0.000 0.218 76 A C 1.936 179.090 177.584 -0.716 0.000 1.169 76 A CA 1.464 53.037 52.037 -0.773 0.000 0.635 76 A CB -0.525 17.427 19.000 -1.746 0.000 0.810 76 A HN 0.372 nan 8.150 nan 0.000 0.445 77 N N -0.311 118.094 118.700 -0.491 0.000 2.173 77 N HA -0.136 4.602 4.740 -0.004 0.000 0.184 77 N C 1.741 177.045 175.510 -0.343 0.000 1.025 77 N CA 1.387 54.305 53.050 -0.220 0.000 0.852 77 N CB -0.349 38.219 38.487 0.136 0.000 0.998 77 N HN 0.740 nan 8.380 nan 0.000 0.427 78 E N 0.943 120.711 120.200 -0.720 0.000 2.273 78 E HA -0.242 4.106 4.350 -0.004 0.000 0.198 78 E C 1.777 177.899 176.600 -0.797 0.000 1.002 78 E CA 1.101 56.512 56.400 -1.649 0.000 0.828 78 E CB 0.076 28.715 29.700 -1.768 0.000 0.747 78 E HN 0.387 nan 8.360 nan 0.000 0.491 79 Q N -0.259 119.284 119.800 -0.429 0.000 2.123 79 Q HA -0.108 4.230 4.340 -0.004 0.000 0.196 79 Q C 2.191 178.124 176.000 -0.111 0.000 0.958 79 Q CA 0.754 56.442 55.803 -0.192 0.000 0.841 79 Q CB -0.003 28.733 28.738 -0.003 0.000 0.915 79 Q HN 0.343 nan 8.270 nan 0.000 0.455 80 L N 0.610 121.789 121.223 -0.072 0.000 2.141 80 L HA 0.003 4.341 4.340 -0.004 0.000 0.209 80 L C 2.069 178.903 176.870 -0.059 0.000 1.094 80 L CA 2.060 56.892 54.840 -0.013 0.000 0.763 80 L CB -0.997 41.083 42.059 0.035 0.000 0.908 80 L HN 0.230 nan 8.230 nan 0.000 0.437 81 A N -0.246 122.493 122.820 -0.135 0.000 1.883 81 A HA -0.133 4.184 4.320 -0.004 0.000 0.217 81 A C 2.462 179.987 177.584 -0.099 0.000 1.186 81 A CA 1.965 53.937 52.037 -0.108 0.000 0.624 81 A CB -1.159 17.680 19.000 -0.268 0.000 0.822 81 A HN 0.562 nan 8.150 nan 0.000 0.444 82 A N -0.771 121.956 122.820 -0.156 0.000 1.969 82 A HA 0.067 4.384 4.320 -0.004 0.000 0.218 82 A C 2.187 179.736 177.584 -0.059 0.000 1.169 82 A CA 1.717 53.692 52.037 -0.103 0.000 0.635 82 A CB -0.704 18.223 19.000 -0.122 0.000 0.810 82 A HN 0.396 nan 8.150 nan 0.000 0.445 83 V N -0.765 119.105 119.914 -0.073 0.000 2.407 83 V HA -0.159 3.958 4.120 -0.004 0.000 0.245 83 V C 2.515 178.564 176.094 -0.076 0.000 1.041 83 V CA 1.671 63.918 62.300 -0.089 0.000 1.040 83 V CB -0.634 31.070 31.823 -0.198 0.000 0.671 83 V HN 0.340 nan 8.190 nan 0.000 0.455 84 V N 0.496 120.381 119.914 -0.049 0.000 2.307 84 V HA -0.239 3.878 4.120 -0.004 0.000 0.245 84 V C 2.775 178.877 176.094 0.012 0.000 1.045 84 V CA 2.038 64.329 62.300 -0.014 0.000 1.024 84 V CB -1.080 30.767 31.823 0.040 0.000 0.651 84 V HN 0.540 nan 8.190 nan 0.000 0.449 85 A N -0.223 122.613 122.820 0.027 0.000 1.892 85 A HA -0.306 4.011 4.320 -0.004 0.000 0.218 85 A C 2.173 179.769 177.584 0.021 0.000 1.188 85 A CA 2.341 54.400 52.037 0.038 0.000 0.631 85 A CB -0.576 18.443 19.000 0.031 0.000 0.822 85 A HN 0.558 nan 8.150 nan 0.000 0.447 86 E N -0.263 119.944 120.200 0.013 0.000 2.031 86 E HA -0.154 4.193 4.350 -0.004 0.000 0.193 86 E C 2.289 178.905 176.600 0.027 0.000 0.994 86 E CA 2.333 58.744 56.400 0.019 0.000 0.800 86 E CB -0.536 29.179 29.700 0.026 0.000 0.752 86 E HN 0.720 nan 8.360 nan 0.000 0.447 87 T N -1.464 113.106 114.554 0.028 0.000 2.821 87 T HA -0.147 4.201 4.350 -0.004 0.000 0.267 87 T C 1.797 176.515 174.700 0.029 0.000 1.046 87 T CA 1.022 63.141 62.100 0.033 0.000 1.139 87 T CB -0.222 68.660 68.868 0.023 0.000 0.871 87 T HN 0.029 nan 8.240 nan 0.000 0.454 88 Q N 1.172 120.988 119.800 0.026 0.000 2.084 88 Q HA -0.038 4.300 4.340 -0.004 0.000 0.202 88 Q C 2.350 178.380 176.000 0.050 0.000 0.978 88 Q CA 1.511 57.347 55.803 0.055 0.000 0.844 88 Q CB -0.407 28.379 28.738 0.080 0.000 0.898 88 Q HN 0.662 nan 8.270 nan 0.000 0.426 89 K N 0.887 121.299 120.400 0.021 0.000 2.034 89 K HA -0.152 4.165 4.320 -0.004 0.000 0.214 89 K C 1.004 177.617 176.600 0.021 0.000 1.051 89 K CA 1.461 57.751 56.287 0.005 0.000 0.931 89 K CB -0.000 32.503 32.500 0.006 0.000 0.715 89 K HN 0.122 nan 8.250 nan 0.000 0.446 90 N N 0.581 119.297 118.700 0.028 0.000 2.523 90 N HA 0.023 4.760 4.740 -0.004 0.000 0.208 90 N C -0.152 175.385 175.510 0.044 0.000 1.313 90 N CA 1.033 54.102 53.050 0.031 0.000 0.853 90 N CB 0.079 38.582 38.487 0.026 0.000 1.090 90 N HN 0.458 nan 8.380 nan 0.000 0.463 91 G N 1.333 110.171 108.800 0.064 0.000 2.386 91 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.295 91 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.295 91 G C 0.205 175.154 174.900 0.082 0.000 0.979 91 G CA 1.006 46.162 45.100 0.093 0.000 1.193 91 G HN 0.525 nan 8.290 nan 0.000 0.508 92 T N -2.283 112.315 114.554 0.074 0.000 2.906 92 T HA 0.737 5.084 4.350 -0.004 0.000 0.295 92 T C 0.074 174.796 174.700 0.037 0.000 1.075 92 T CA -1.142 60.988 62.100 0.050 0.000 1.005 92 T CB 2.093 70.978 68.868 0.027 0.000 1.136 92 T HN 0.526 nan 8.240 nan 0.000 0.498 93 I N 3.142 123.720 120.570 0.014 0.000 2.342 93 I HA 0.320 4.487 4.170 -0.004 0.000 0.291 93 I C 0.695 176.788 176.117 -0.040 0.000 1.010 93 I CA -0.590 60.708 61.300 -0.004 0.000 1.308 93 I CB 1.463 39.478 38.000 0.026 0.000 1.400 93 I HN 0.834 nan 8.210 nan 0.000 0.488 94 S N 5.870 121.530 115.700 -0.067 0.000 2.525 94 S HA 0.608 5.076 4.470 -0.004 0.000 0.278 94 S C -0.427 174.156 174.600 -0.029 0.000 1.234 94 S CA -0.754 57.411 58.200 -0.058 0.000 1.058 94 S CB 1.701 64.856 63.200 -0.075 0.000 0.983 94 S HN 0.329 nan 8.310 nan 0.000 0.495 95 V N 3.654 123.563 119.914 -0.008 0.000 2.340 95 V HA 0.265 4.382 4.120 -0.004 0.000 0.277 95 V C -0.462 175.641 176.094 0.013 0.000 1.017 95 V CA -0.746 61.569 62.300 0.025 0.000 0.820 95 V CB 1.258 33.122 31.823 0.068 0.000 1.028 95 V HN 0.848 nan 8.190 nan 0.000 0.436 96 V N 6.572 126.498 119.914 0.020 0.000 2.408 96 V HA 0.342 4.459 4.120 -0.004 0.000 0.267 96 V C 0.130 176.249 176.094 0.041 0.000 1.047 96 V CA -0.235 62.087 62.300 0.037 0.000 0.937 96 V CB 1.153 33.017 31.823 0.069 0.000 0.999 96 V HN 0.621 nan 8.190 nan 0.000 0.472 97 L N 5.778 127.026 121.223 0.042 0.000 2.255 97 L HA 0.723 5.061 4.340 -0.004 0.000 0.289 97 L C 0.764 177.677 176.870 0.071 0.000 1.046 97 L CA 0.013 54.877 54.840 0.041 0.000 0.816 97 L CB 0.859 42.936 42.059 0.031 0.000 1.197 97 L HN 0.727 nan 8.230 nan 0.000 0.427 98 G N 1.167 110.013 108.800 0.076 0.000 2.600 98 G HA2 0.649 4.606 3.960 -0.004 0.000 0.303 98 G HA3 0.649 4.606 3.960 -0.004 0.000 0.303 98 G C 0.018 174.980 174.900 0.103 0.000 1.253 98 G CA -0.350 44.821 45.100 0.119 0.000 0.974 98 G HN 0.809 nan 8.290 nan 0.000 0.483 99 G N 0.040 108.922 108.800 0.137 0.000 2.991 99 G HA2 0.013 3.970 3.960 -0.004 0.000 0.834 99 G HA3 0.013 3.970 3.960 -0.004 0.000 0.834 99 G C 0.200 175.177 174.900 0.129 0.000 1.456 99 G CA 0.649 45.843 45.100 0.157 0.000 1.006 99 G HN 1.310 nan 8.290 nan 0.000 0.552 100 D N -2.145 118.340 120.400 0.141 0.000 2.384 100 D HA 0.208 4.845 4.640 -0.004 0.000 0.244 100 D C 1.103 177.540 176.300 0.230 0.000 1.251 100 D CA 0.013 54.102 54.000 0.147 0.000 0.961 100 D CB 0.289 41.160 40.800 0.119 0.000 1.116 100 D HN 0.590 nan 8.370 nan 0.000 0.484 101 H N -1.465 117.692 119.070 0.145 0.000 2.562 101 H HA -0.007 4.547 4.556 -0.004 0.000 0.272 101 H C 1.178 176.635 175.328 0.215 0.000 1.019 101 H CA 0.203 56.359 56.048 0.180 0.000 1.160 101 H CB 0.318 30.219 29.762 0.233 0.000 1.334 101 H HN 0.466 nan 8.280 nan 0.000 0.611 102 S N -0.381 115.497 115.700 0.297 0.000 2.489 102 S HA -0.073 4.394 4.470 -0.004 0.000 0.228 102 S C 1.695 176.421 174.600 0.210 0.000 0.995 102 S CA 0.193 58.524 58.200 0.219 0.000 0.934 102 S CB 0.017 63.339 63.200 0.203 0.000 0.771 102 S HN 0.307 nan 8.310 nan 0.000 0.522 103 M N 1.500 121.237 119.600 0.229 0.000 2.682 103 M HA 0.315 4.792 4.480 -0.004 0.000 0.235 103 M C 1.829 178.253 176.300 0.206 0.000 1.114 103 M CA 0.236 55.634 55.300 0.163 0.000 1.053 103 M CB -1.452 31.237 32.600 0.149 0.000 1.599 103 M HN 0.576 nan 8.290 nan 0.000 0.520 104 A N -0.269 122.707 122.820 0.261 0.000 2.178 104 A HA 0.103 4.421 4.320 -0.004 0.000 0.211 104 A C 2.118 179.845 177.584 0.238 0.000 1.157 104 A CA 0.312 52.505 52.037 0.259 0.000 0.780 104 A CB -0.365 18.795 19.000 0.267 0.000 0.828 104 A HN 0.420 nan 8.150 nan 0.000 0.476 105 I N -0.518 120.191 120.570 0.232 0.000 2.233 105 I HA -0.141 4.026 4.170 -0.004 0.000 0.243 105 I C 2.665 178.977 176.117 0.325 0.000 1.093 105 I CA 1.323 62.768 61.300 0.242 0.000 1.380 105 I CB -0.455 37.683 38.000 0.231 0.000 1.067 105 I HN 0.381 nan 8.210 nan 0.000 0.413 106 G N -0.539 108.457 108.800 0.326 0.000 2.396 106 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.214 106 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.214 106 G C 1.761 176.784 174.900 0.205 0.000 1.166 106 G CA 0.850 46.134 45.100 0.306 0.000 0.793 106 G HN 0.365 nan 8.290 nan 0.000 0.533 107 S N 0.147 115.957 115.700 0.184 0.000 2.370 107 S HA -0.056 4.412 4.470 -0.004 0.000 0.226 107 S C 2.363 177.087 174.600 0.205 0.000 1.033 107 S CA 1.201 59.522 58.200 0.202 0.000 1.011 107 S CB -0.242 63.104 63.200 0.243 0.000 0.852 107 S HN 0.340 nan 8.310 nan 0.000 0.457 108 I N 0.474 121.092 120.570 0.080 0.000 2.480 108 I HA -0.029 4.138 4.170 -0.004 0.000 0.251 108 I C 2.588 178.755 176.117 0.084 0.000 1.124 108 I CA 0.696 61.938 61.300 -0.096 0.000 1.444 108 I CB -0.278 37.621 38.000 -0.169 0.000 1.098 108 I HN 0.254 nan 8.210 nan 0.000 0.428 109 S N 0.684 116.484 115.700 0.167 0.000 2.368 109 S HA -0.102 4.365 4.470 -0.004 0.000 0.224 109 S C 2.082 176.808 174.600 0.210 0.000 1.029 109 S CA 1.435 59.759 58.200 0.207 0.000 0.988 109 S CB -0.524 62.872 63.200 0.328 0.000 0.838 109 S HN 0.618 nan 8.310 nan 0.000 0.462 110 G N -0.214 108.712 108.800 0.210 0.000 2.443 110 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.219 110 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.219 110 G C 1.103 176.131 174.900 0.213 0.000 1.131 110 G CA 0.697 45.896 45.100 0.165 0.000 0.775 110 G HN 0.657 nan 8.290 nan 0.000 0.547 111 H N 0.239 119.388 119.070 0.132 0.000 2.363 111 H HA 0.148 4.702 4.556 -0.004 0.000 0.301 111 H C 2.754 178.178 175.328 0.159 0.000 1.074 111 H CA 0.753 56.907 56.048 0.176 0.000 1.354 111 H CB 0.188 30.105 29.762 0.258 0.000 1.397 111 H HN 0.332 nan 8.280 nan 0.000 0.516 112 A N 1.066 123.993 122.820 0.179 0.000 2.015 112 A HA -0.117 4.201 4.320 -0.004 0.000 0.219 112 A C 2.341 179.978 177.584 0.088 0.000 1.163 112 A CA 0.857 52.942 52.037 0.080 0.000 0.646 112 A CB -0.353 18.677 19.000 0.050 0.000 0.806 112 A HN 0.430 nan 8.150 nan 0.000 0.448 113 R N -0.746 119.817 120.500 0.105 0.000 2.091 113 R HA -0.103 4.235 4.340 -0.004 0.000 0.238 113 R C 1.915 178.232 176.300 0.028 0.000 1.136 113 R CA 1.656 57.799 56.100 0.071 0.000 0.959 113 R CB -0.407 29.939 30.300 0.077 0.000 0.856 113 R HN 0.423 nan 8.270 nan 0.000 0.437 114 V N -0.737 119.189 119.914 0.019 0.000 2.426 114 V HA -0.106 4.011 4.120 -0.004 0.000 0.242 114 V C 0.279 176.213 176.094 -0.266 0.000 1.036 114 V CA 1.263 63.486 62.300 -0.129 0.000 1.044 114 V CB -0.255 31.474 31.823 -0.157 0.000 0.688 114 V HN 0.309 nan 8.190 nan 0.000 0.462 115 H N 0.897 120.036 119.070 0.115 0.000 2.539 115 H HA 0.264 4.817 4.556 -0.004 0.000 0.247 115 H C -1.880 173.443 175.328 -0.007 0.000 1.363 115 H CA -1.640 54.441 56.048 0.054 0.000 1.371 115 H CB 1.025 30.826 29.762 0.065 0.000 1.438 115 H HN 0.202 nan 8.280 nan 0.000 0.523 116 P HA -0.124 nan 4.420 nan 0.000 0.234 116 P C 0.446 177.766 177.300 0.033 0.000 1.167 116 P CA 0.879 64.007 63.100 0.045 0.000 0.763 116 P CB 0.476 32.198 31.700 0.035 0.000 0.835 117 D N -0.263 120.166 120.400 0.049 0.000 2.388 117 D HA 0.043 4.681 4.640 -0.004 0.000 0.221 117 D C 0.724 177.027 176.300 0.005 0.000 1.133 117 D CA -0.344 53.671 54.000 0.025 0.000 0.831 117 D CB -0.540 40.280 40.800 0.033 0.000 0.962 117 D HN 0.074 nan 8.370 nan 0.000 0.502 118 L N 0.597 121.811 121.223 -0.015 0.000 2.466 118 L HA 0.470 4.808 4.340 -0.004 0.000 0.257 118 L C 0.326 177.182 176.870 -0.022 0.000 1.189 118 L CA -1.624 53.183 54.840 -0.055 0.000 0.813 118 L CB 0.119 42.063 42.059 -0.192 0.000 1.118 118 L HN 0.187 nan 8.230 nan 0.000 0.471 119 C N -0.868 118.437 119.300 0.010 0.000 2.779 119 C HA 0.940 5.397 4.460 -0.004 0.000 0.314 119 C C -0.161 174.886 174.990 0.094 0.000 1.231 119 C CA -0.936 58.106 59.018 0.041 0.000 1.652 119 C CB 1.079 28.848 27.740 0.047 0.000 2.198 119 C HN 0.755 nan 8.230 nan 0.000 0.483 120 V N 2.407 122.385 119.914 0.107 0.000 2.448 120 V HA 0.462 4.579 4.120 -0.004 0.000 0.295 120 V C -0.172 176.016 176.094 0.157 0.000 1.025 120 V CA -0.271 62.131 62.300 0.171 0.000 0.859 120 V CB 1.395 33.334 31.823 0.193 0.000 0.988 120 V HN 0.826 nan 8.190 nan 0.000 0.431 121 I N 4.554 125.221 120.570 0.161 0.000 2.312 121 I HA 0.278 4.445 4.170 -0.004 0.000 0.290 121 I C -0.622 175.575 176.117 0.134 0.000 1.008 121 I CA -0.177 61.187 61.300 0.107 0.000 1.226 121 I CB 1.081 39.106 38.000 0.041 0.000 1.371 121 I HN 0.678 nan 8.210 nan 0.000 0.468 122 W N 8.441 129.724 121.300 -0.029 0.000 2.313 122 W HA 0.379 5.037 4.660 -0.003 0.000 0.315 122 W C -1.108 175.457 176.519 0.076 0.000 0.917 122 W CA -0.539 56.832 57.345 0.042 0.000 1.626 122 W CB 1.151 30.600 29.460 -0.019 0.000 1.574 122 W HN 0.094 nan 8.180 nan 0.000 0.395 123 V N 6.208 126.080 119.914 -0.071 0.000 2.439 123 V HA 0.136 4.253 4.120 -0.004 0.000 0.271 123 V C 0.174 176.248 176.094 -0.032 0.000 1.040 123 V CA 0.835 63.017 62.300 -0.196 0.000 1.002 123 V CB 0.745 32.061 31.823 -0.845 0.000 1.000 123 V HN 0.361 nan 8.190 nan 0.000 0.477 124 D N 3.224 123.739 120.400 0.191 0.000 2.683 124 D HA 0.440 5.078 4.640 -0.004 0.000 0.246 124 D C 0.250 176.639 176.300 0.149 0.000 1.238 124 D CA -0.012 54.156 54.000 0.278 0.000 0.759 124 D CB 2.404 43.576 40.800 0.620 0.000 1.349 124 D HN 0.383 nan 8.370 nan 0.000 0.426 125 A N 1.109 123.944 122.820 0.026 0.000 2.238 125 A HA 0.190 4.507 4.320 -0.004 0.000 0.210 125 A C 0.076 177.381 177.584 -0.466 0.000 1.179 125 A CA 0.847 52.739 52.037 -0.243 0.000 0.827 125 A CB -0.239 18.544 19.000 -0.363 0.000 0.856 125 A HN 0.507 nan 8.150 nan 0.000 0.488 126 H N -2.592 116.537 119.070 0.098 0.000 2.797 126 H HA 0.425 4.979 4.556 -0.004 0.000 0.372 126 H C 1.020 176.317 175.328 -0.052 0.000 1.168 126 H CA 0.041 56.101 56.048 0.021 0.000 1.163 126 H CB 1.324 31.128 29.762 0.070 0.000 1.778 126 H HN 0.084 nan 8.280 nan 0.000 0.551 127 T N -2.373 112.100 114.554 -0.135 0.000 3.081 127 T HA -0.032 4.316 4.350 -0.004 0.000 0.255 127 T C 0.084 174.615 174.700 -0.281 0.000 1.113 127 T CA 0.199 62.006 62.100 -0.489 0.000 1.082 127 T CB -0.221 68.257 68.868 -0.650 0.000 0.939 127 T HN 0.695 nan 8.240 nan 0.000 0.506 128 D N 0.637 120.988 120.400 -0.081 0.000 2.702 128 D HA -0.169 4.468 4.640 -0.004 0.000 0.233 128 D C 0.193 176.392 176.300 -0.168 0.000 1.164 128 D CA 0.362 54.321 54.000 -0.068 0.000 0.638 128 D CB -1.392 39.423 40.800 0.026 0.000 1.041 128 D HN 0.548 nan 8.370 nan 0.000 0.422 129 I N -0.665 119.806 120.570 -0.166 0.000 3.936 129 I HA -0.012 4.156 4.170 -0.004 0.000 0.330 129 I C 0.099 176.125 176.117 -0.152 0.000 1.509 129 I CA -0.326 60.874 61.300 -0.166 0.000 1.126 129 I CB 0.170 38.078 38.000 -0.153 0.000 1.115 129 I HN -0.137 nan 8.210 nan 0.000 0.424 130 N N 2.256 120.876 118.700 -0.132 0.000 2.492 130 N HA 0.070 4.808 4.740 -0.004 0.000 0.260 130 N C 0.249 175.620 175.510 -0.232 0.000 1.215 130 N CA 0.471 53.439 53.050 -0.136 0.000 0.923 130 N CB 0.993 39.423 38.487 -0.095 0.000 1.092 130 N HN 0.263 nan 8.380 nan 0.000 0.448 131 T N -1.377 113.007 114.554 -0.284 0.000 2.927 131 T HA 0.346 4.694 4.350 -0.004 0.000 0.281 131 T C -1.843 172.618 174.700 -0.398 0.000 0.998 131 T CA -1.870 59.895 62.100 -0.557 0.000 1.019 131 T CB 1.772 70.334 68.868 -0.510 0.000 1.061 131 T HN 0.097 nan 8.240 nan 0.000 0.518 132 P HA -0.056 nan 4.420 nan 0.000 0.219 132 P C 1.293 178.550 177.300 -0.071 0.000 1.144 132 P CA 1.023 64.029 63.100 -0.157 0.000 0.806 132 P CB -0.042 31.649 31.700 -0.015 0.000 0.771 133 L N -1.717 119.459 121.223 -0.079 0.000 2.145 133 L HA -0.033 4.304 4.340 -0.004 0.000 0.201 133 L C 2.487 179.325 176.870 -0.053 0.000 1.075 133 L CA 1.909 56.725 54.840 -0.041 0.000 0.773 133 L CB -1.675 40.379 42.059 -0.007 0.000 0.936 133 L HN 0.046 nan 8.230 nan 0.000 0.451 134 T N -2.718 111.797 114.554 -0.066 0.000 3.007 134 T HA -0.059 4.288 4.350 -0.004 0.000 0.270 134 T C 0.972 175.639 174.700 -0.055 0.000 1.107 134 T CA 0.485 62.551 62.100 -0.056 0.000 1.118 134 T CB -1.039 67.798 68.868 -0.051 0.000 0.889 134 T HN 0.315 nan 8.240 nan 0.000 0.506 135 T N 1.278 115.795 114.554 -0.062 0.000 2.932 135 T HA 0.262 4.609 4.350 -0.004 0.000 0.312 135 T C 0.991 175.670 174.700 -0.036 0.000 1.071 135 T CA -0.262 61.809 62.100 -0.048 0.000 1.128 135 T CB 1.118 69.960 68.868 -0.043 0.000 0.984 135 T HN 0.211 nan 8.240 nan 0.000 0.549 136 S N 0.550 116.233 115.700 -0.029 0.000 2.502 136 S HA 0.188 4.656 4.470 -0.004 0.000 0.215 136 S C 1.101 175.690 174.600 -0.019 0.000 1.009 136 S CA -0.237 57.949 58.200 -0.024 0.000 0.908 136 S CB 0.069 63.256 63.200 -0.022 0.000 0.801 136 S HN 0.937 nan 8.310 nan 0.000 0.505 137 S N 0.059 115.749 115.700 -0.017 0.000 2.751 137 S HA 0.724 5.191 4.470 -0.004 0.000 0.310 137 S C 0.574 175.173 174.600 -0.002 0.000 1.128 137 S CA -0.392 57.802 58.200 -0.009 0.000 0.931 137 S CB 1.357 64.552 63.200 -0.009 0.000 1.177 137 S HN 0.143 nan 8.310 nan 0.000 0.530 138 G N 0.257 109.063 108.800 0.010 0.000 3.523 138 G HA2 0.211 4.169 3.960 -0.004 0.000 0.270 138 G HA3 0.211 4.169 3.960 -0.004 0.000 0.270 138 G C -0.450 174.471 174.900 0.035 0.000 1.134 138 G CA -0.559 44.558 45.100 0.028 0.000 0.825 138 G HN 0.554 nan 8.290 nan 0.000 0.534 139 N N 0.734 119.446 118.700 0.019 0.000 2.442 139 N HA 0.229 4.967 4.740 -0.004 0.000 0.265 139 N C 0.969 176.496 175.510 0.028 0.000 1.138 139 N CA -0.263 52.799 53.050 0.021 0.000 0.956 139 N CB 1.879 40.369 38.487 0.005 0.000 1.067 139 N HN -0.002 nan 8.380 nan 0.000 0.474 140 L N 1.123 122.373 121.223 0.046 0.000 2.591 140 L HA 0.022 4.359 4.340 -0.004 0.000 0.228 140 L C 0.662 177.567 176.870 0.059 0.000 1.133 140 L CA 0.344 55.210 54.840 0.043 0.000 0.880 140 L CB -0.217 41.870 42.059 0.046 0.000 1.033 140 L HN 0.459 nan 8.230 nan 0.000 0.450 141 D N -1.100 119.339 120.400 0.065 0.000 2.352 141 D HA -0.030 4.607 4.640 -0.004 0.000 0.232 141 D C 1.440 177.798 176.300 0.096 0.000 1.055 141 D CA 0.505 54.569 54.000 0.107 0.000 0.891 141 D CB -0.001 40.870 40.800 0.118 0.000 0.897 141 D HN 0.120 nan 8.370 nan 0.000 0.529 142 G N -0.412 108.412 108.800 0.041 0.000 4.110 142 G HA2 0.081 4.038 3.960 -0.004 0.000 0.292 142 G HA3 0.081 4.038 3.960 -0.004 0.000 0.292 142 G C 0.626 175.514 174.900 -0.021 0.000 1.020 142 G CA -0.371 44.735 45.100 0.010 0.000 0.808 142 G HN 0.156 nan 8.290 nan 0.000 0.474 143 Q N -0.557 119.247 119.800 0.007 0.000 2.179 143 Q HA 0.080 4.417 4.340 -0.004 0.000 0.244 143 Q C -1.172 174.892 176.000 0.107 0.000 0.808 143 Q CA -0.592 55.221 55.803 0.017 0.000 0.955 143 Q CB 0.870 29.658 28.738 0.085 0.000 1.141 143 Q HN 0.181 nan 8.270 nan 0.000 0.485 144 P HA -0.234 nan 4.420 nan 0.000 0.219 144 P C 1.401 178.755 177.300 0.090 0.000 1.158 144 P CA 1.469 64.634 63.100 0.108 0.000 0.895 144 P CB 0.062 31.862 31.700 0.167 0.000 0.792 145 V N -0.649 119.189 119.914 -0.127 0.000 2.594 145 V HA -0.210 3.908 4.120 -0.004 0.000 0.253 145 V C 2.330 178.366 176.094 -0.096 0.000 1.069 145 V CA 1.965 64.133 62.300 -0.219 0.000 1.082 145 V CB -1.701 29.830 31.823 -0.487 0.000 0.680 145 V HN 0.130 nan 8.190 nan 0.000 0.469 146 A N -0.868 121.894 122.820 -0.096 0.000 2.066 146 A HA -0.042 4.276 4.320 -0.004 0.000 0.218 146 A C 1.864 179.345 177.584 -0.171 0.000 1.157 146 A CA 1.169 53.088 52.037 -0.196 0.000 0.670 146 A CB -0.506 18.229 19.000 -0.442 0.000 0.804 146 A HN 0.502 nan 8.150 nan 0.000 0.453 147 F N -0.607 119.290 119.950 -0.089 0.000 2.664 147 F HA 0.193 4.718 4.527 -0.004 0.000 0.296 147 F C 1.696 177.489 175.800 -0.012 0.000 1.125 147 F CA 0.587 58.574 58.000 -0.022 0.000 1.444 147 F CB 0.011 38.919 39.000 -0.154 0.000 1.114 147 F HN 0.082 nan 8.300 nan 0.000 0.576 148 L N -0.731 120.573 121.223 0.136 0.000 2.513 148 L HA 0.141 4.478 4.340 -0.004 0.000 0.222 148 L C 0.439 177.330 176.870 0.033 0.000 1.096 148 L CA 0.143 55.032 54.840 0.082 0.000 0.857 148 L CB -0.075 42.034 42.059 0.083 0.000 1.026 148 L HN -0.060 nan 8.230 nan 0.000 0.469 149 L N 0.431 121.661 121.223 0.012 0.000 2.326 149 L HA 0.149 4.487 4.340 -0.004 0.000 0.278 149 L C 1.196 178.062 176.870 -0.006 0.000 1.092 149 L CA -0.123 54.713 54.840 -0.006 0.000 0.810 149 L CB 1.536 43.583 42.059 -0.021 0.000 1.153 149 L HN 0.047 nan 8.230 nan 0.000 0.439 150 K N 1.669 122.062 120.400 -0.012 0.000 1.985 150 K HA -0.171 4.147 4.320 -0.004 0.000 0.210 150 K C 1.503 178.086 176.600 -0.029 0.000 1.047 150 K CA 1.455 57.730 56.287 -0.021 0.000 0.932 150 K CB 0.059 32.548 32.500 -0.018 0.000 0.716 150 K HN 0.517 nan 8.250 nan 0.000 0.439 151 E N 0.646 120.832 120.200 -0.024 0.000 2.339 151 E HA -0.176 4.172 4.350 -0.004 0.000 0.201 151 E C 1.056 177.642 176.600 -0.024 0.000 1.015 151 E CA 0.821 57.205 56.400 -0.026 0.000 0.841 151 E CB -0.005 29.680 29.700 -0.026 0.000 0.754 151 E HN 0.073 nan 8.360 nan 0.000 0.508 152 L N -0.133 121.082 121.223 -0.013 0.000 2.667 152 L HA 0.161 4.498 4.340 -0.004 0.000 0.232 152 L C 0.334 177.182 176.870 -0.036 0.000 1.138 152 L CA 0.073 54.926 54.840 0.021 0.000 0.921 152 L CB 0.028 42.130 42.059 0.072 0.000 1.180 152 L HN -0.170 nan 8.230 nan 0.000 0.487 153 K N -0.139 120.197 120.400 -0.106 0.000 2.368 153 K HA 0.423 4.740 4.320 -0.004 0.000 0.282 153 K C 1.238 177.688 176.600 -0.251 0.000 1.035 153 K CA 0.837 56.992 56.287 -0.220 0.000 0.973 153 K CB 0.372 32.786 32.500 -0.144 0.000 0.957 153 K HN 0.165 nan 8.250 nan 0.000 0.474 154 G N 3.490 112.052 108.800 -0.396 0.000 2.153 154 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.252 154 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.252 154 G C 0.486 175.248 174.900 -0.231 0.000 0.994 154 G CA 0.472 45.397 45.100 -0.293 0.000 0.698 154 G HN 0.628 nan 8.290 nan 0.000 0.521 155 K N -0.812 119.432 120.400 -0.259 0.000 2.361 155 K HA 0.332 4.650 4.320 -0.004 0.000 0.194 155 K C 0.562 177.191 176.600 0.048 0.000 1.032 155 K CA 0.747 57.003 56.287 -0.052 0.000 1.048 155 K CB 0.291 32.826 32.500 0.059 0.000 0.842 155 K HN 0.814 nan 8.250 nan 0.000 0.526 156 F N 0.412 120.310 119.950 -0.087 0.000 2.631 156 F HA 0.535 5.059 4.527 -0.004 0.000 0.308 156 F C -2.895 172.879 175.800 -0.044 0.000 1.097 156 F CA -2.991 54.965 58.000 -0.073 0.000 0.952 156 F CB 0.396 39.322 39.000 -0.123 0.000 1.307 156 F HN -0.254 nan 8.300 nan 0.000 0.450 157 P HA 0.048 nan 4.420 nan 0.000 0.267 157 P C -0.833 176.545 177.300 0.129 0.000 1.200 157 P CA -0.018 63.160 63.100 0.130 0.000 0.772 157 P CB 0.769 32.640 31.700 0.284 0.000 0.855 158 D N 1.486 121.880 120.400 -0.010 0.000 2.401 158 D HA 0.067 4.705 4.640 -0.004 0.000 0.254 158 D C 0.181 176.418 176.300 -0.105 0.000 1.192 158 D CA 0.108 54.083 54.000 -0.043 0.000 0.885 158 D CB 0.610 41.370 40.800 -0.067 0.000 1.147 158 D HN 0.058 nan 8.370 nan 0.000 0.478 159 V N 5.264 125.181 119.914 0.006 0.000 2.427 159 V HA 0.103 4.221 4.120 -0.004 0.000 0.268 159 V C -1.904 174.147 176.094 -0.072 0.000 1.046 159 V CA -1.500 60.689 62.300 -0.185 0.000 0.970 159 V CB 0.774 32.725 31.823 0.213 0.000 1.001 159 V HN 0.344 nan 8.190 nan 0.000 0.476 160 P HA 0.107 nan 4.420 nan 0.000 0.253 160 P C 0.945 178.262 177.300 0.029 0.000 1.159 160 P CA 1.610 64.636 63.100 -0.124 0.000 0.779 160 P CB 0.078 31.687 31.700 -0.150 0.000 0.745 161 G N 2.023 110.833 108.800 0.017 0.000 2.255 161 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.196 161 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.196 161 G C 0.333 175.046 174.900 -0.312 0.000 0.998 161 G CA -0.537 44.507 45.100 -0.094 0.000 0.656 161 G HN 0.416 nan 8.290 nan 0.000 0.490 162 F N 1.784 121.679 119.950 -0.091 0.000 2.708 162 F HA 0.451 4.975 4.527 -0.005 0.000 0.300 162 F C 1.882 177.463 175.800 -0.365 0.000 1.118 162 F CA 0.585 58.378 58.000 -0.346 0.000 1.307 162 F CB 1.125 40.047 39.000 -0.131 0.000 0.986 162 F HN 0.113 nan 8.300 nan 0.000 0.522 163 S N 0.347 116.002 115.700 -0.075 0.000 2.453 163 S HA -0.129 4.339 4.470 -0.004 0.000 0.231 163 S C 1.924 176.519 174.600 -0.009 0.000 1.005 163 S CA 0.889 59.075 58.200 -0.024 0.000 0.949 163 S CB -0.256 62.966 63.200 0.036 0.000 0.774 163 S HN 0.721 nan 8.310 nan 0.000 0.510 164 W N 1.323 122.641 121.300 0.030 0.000 2.678 164 W HA 0.231 4.888 4.660 -0.005 0.000 0.256 164 W C -0.177 176.374 176.519 0.052 0.000 1.280 164 W CA -0.002 57.353 57.345 0.017 0.000 1.345 164 W CB -0.858 28.586 29.460 -0.027 0.000 1.118 164 W HN -0.084 nan 8.180 nan 0.000 0.629 165 V N 2.531 122.099 119.914 -0.576 0.000 2.834 165 V HA 0.338 4.456 4.120 -0.004 0.000 0.301 165 V C 0.128 176.161 176.094 -0.101 0.000 1.066 165 V CA 0.260 62.293 62.300 -0.445 0.000 1.052 165 V CB 1.307 32.752 31.823 -0.629 0.000 1.021 165 V HN -0.056 nan 8.190 nan 0.000 0.480 166 T N 4.545 119.094 114.554 -0.009 0.000 3.066 166 T HA 0.336 4.684 4.350 -0.004 0.000 0.318 166 T C -2.734 171.978 174.700 0.020 0.000 0.979 166 T CA -0.940 61.166 62.100 0.010 0.000 1.025 166 T CB 1.556 70.447 68.868 0.038 0.000 1.002 166 T HN 0.456 nan 8.240 nan 0.000 0.453 167 P HA -0.010 nan 4.420 nan 0.000 0.252 167 P C 0.273 177.583 177.300 0.017 0.000 1.147 167 P CA 0.130 63.238 63.100 0.013 0.000 0.779 167 P CB 0.028 31.721 31.700 -0.010 0.000 0.733 168 C N 4.145 123.463 119.300 0.029 0.000 2.543 168 C HA 0.145 4.602 4.460 -0.004 0.000 0.289 168 C C 1.324 176.322 174.990 0.014 0.000 1.368 168 C CA -0.019 59.015 59.018 0.027 0.000 1.778 168 C CB -0.615 27.150 27.740 0.043 0.000 2.155 168 C HN 0.486 nan 8.230 nan 0.000 0.529 169 I N 1.995 122.571 120.570 0.011 0.000 2.566 169 I HA 0.534 4.702 4.170 -0.004 0.000 0.303 169 I C 0.025 176.139 176.117 -0.005 0.000 0.983 169 I CA -0.017 61.284 61.300 0.001 0.000 1.235 169 I CB 0.861 38.862 38.000 0.002 0.000 1.386 169 I HN 0.330 nan 8.210 nan 0.000 0.494 170 S N 3.403 119.097 115.700 -0.010 0.000 2.687 170 S HA 0.616 5.083 4.470 -0.004 0.000 0.283 170 S C 1.217 175.810 174.600 -0.011 0.000 1.170 170 S CA -0.210 57.983 58.200 -0.013 0.000 1.008 170 S CB 1.542 64.733 63.200 -0.015 0.000 1.026 170 S HN 1.016 nan 8.310 nan 0.000 0.541 171 A N 0.691 123.505 122.820 -0.009 0.000 2.093 171 A HA -0.131 4.186 4.320 -0.004 0.000 0.222 171 A C 1.863 179.465 177.584 0.030 0.000 1.162 171 A CA 1.801 53.838 52.037 0.000 0.000 0.655 171 A CB -0.762 18.237 19.000 -0.000 0.000 0.805 171 A HN 0.707 nan 8.150 nan 0.000 0.461 172 K N -0.087 120.327 120.400 0.023 0.000 2.444 172 K HA 0.052 4.370 4.320 -0.004 0.000 0.193 172 K C 0.122 176.714 176.600 -0.012 0.000 1.024 172 K CA 0.588 56.895 56.287 0.034 0.000 1.077 172 K CB 0.198 32.686 32.500 -0.019 0.000 0.833 172 K HN 0.409 nan 8.250 nan 0.000 0.517 173 D N -0.190 120.209 120.400 -0.002 0.000 2.462 173 D HA 0.125 4.762 4.640 -0.004 0.000 0.221 173 D C -0.320 175.998 176.300 0.030 0.000 1.173 173 D CA 0.066 54.063 54.000 -0.006 0.000 0.831 173 D CB 0.694 41.485 40.800 -0.015 0.000 1.001 173 D HN 0.182 nan 8.370 nan 0.000 0.499 174 I N 0.448 121.042 120.570 0.040 0.000 2.730 174 I HA 0.358 4.526 4.170 -0.004 0.000 0.298 174 I C -1.572 174.546 176.117 0.002 0.000 1.089 174 I CA -0.785 60.509 61.300 -0.010 0.000 1.041 174 I CB 2.467 40.381 38.000 -0.143 0.000 1.235 174 I HN -0.398 nan 8.210 nan 0.000 0.423 175 V N 6.264 126.164 119.914 -0.023 0.000 2.760 175 V HA 0.432 4.550 4.120 -0.004 0.000 0.309 175 V C -1.348 174.750 176.094 0.007 0.000 1.077 175 V CA -0.580 61.745 62.300 0.042 0.000 0.910 175 V CB 1.953 33.877 31.823 0.168 0.000 1.008 175 V HN 0.524 nan 8.190 nan 0.000 0.424 176 Y N 3.940 124.376 120.300 0.226 0.000 2.361 176 Y HA 0.711 5.259 4.550 -0.005 0.000 0.332 176 Y C 0.180 176.237 175.900 0.262 0.000 1.101 176 Y CA -0.881 57.362 58.100 0.239 0.000 1.137 176 Y CB 1.661 40.229 38.460 0.180 0.000 1.207 176 Y HN 0.392 nan 8.280 nan 0.000 0.463 177 I N 1.772 122.563 120.570 0.368 0.000 2.512 177 I HA 0.427 4.595 4.170 -0.004 0.000 0.287 177 I C 0.406 176.609 176.117 0.143 0.000 1.069 177 I CA -0.500 60.928 61.300 0.213 0.000 1.056 177 I CB 1.970 39.995 38.000 0.041 0.000 1.229 177 I HN 0.834 nan 8.210 nan 0.000 0.429 178 G N 5.202 114.083 108.800 0.136 0.000 2.179 178 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.220 178 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.220 178 G C 0.131 175.060 174.900 0.049 0.000 0.990 178 G CA -0.648 44.501 45.100 0.081 0.000 0.646 178 G HN 0.478 nan 8.290 nan 0.000 0.517 179 L N 0.580 121.831 121.223 0.048 0.000 2.578 179 L HA 0.307 4.644 4.340 -0.004 0.000 0.279 179 L C 1.692 178.526 176.870 -0.060 0.000 1.227 179 L CA 1.274 56.081 54.840 -0.055 0.000 0.900 179 L CB 0.338 42.312 42.059 -0.140 0.000 1.144 179 L HN 0.564 nan 8.230 nan 0.000 0.496 180 R N 0.635 121.070 120.500 -0.109 0.000 2.471 180 R HA 0.192 4.529 4.340 -0.004 0.000 0.367 180 R C -0.890 175.349 176.300 -0.101 0.000 0.799 180 R CA -0.403 55.648 56.100 -0.083 0.000 1.055 180 R CB 0.211 30.480 30.300 -0.052 0.000 1.704 180 R HN 0.528 nan 8.270 nan 0.000 0.531 181 D N 1.141 121.463 120.400 -0.130 0.000 2.752 181 D HA 0.201 4.838 4.640 -0.004 0.000 0.242 181 D C -1.414 174.880 176.300 -0.011 0.000 1.295 181 D CA -0.164 53.798 54.000 -0.063 0.000 0.846 181 D CB 1.553 42.311 40.800 -0.069 0.000 1.454 181 D HN 0.069 nan 8.370 nan 0.000 0.535 182 V N 1.600 121.485 119.914 -0.048 0.000 2.513 182 V HA 0.495 4.613 4.120 -0.004 0.000 0.299 182 V C 0.256 176.332 176.094 -0.029 0.000 1.035 182 V CA -0.897 61.372 62.300 -0.051 0.000 0.889 182 V CB 1.918 33.682 31.823 -0.099 0.000 0.988 182 V HN 0.259 nan 8.190 nan 0.000 0.440 183 D N 4.857 125.247 120.400 -0.016 0.000 2.341 183 D HA 0.291 4.929 4.640 -0.004 0.000 0.245 183 D C -1.555 174.749 176.300 0.006 0.000 1.106 183 D CA -1.672 52.322 54.000 -0.011 0.000 0.905 183 D CB 1.466 42.257 40.800 -0.014 0.000 1.202 183 D HN 0.238 nan 8.370 nan 0.000 0.426 184 P HA -0.140 nan 4.420 nan 0.000 0.217 184 P C 1.301 178.643 177.300 0.070 0.000 1.151 184 P CA 1.400 64.515 63.100 0.025 0.000 0.849 184 P CB 0.256 31.950 31.700 -0.010 0.000 0.787 185 G N -0.051 108.769 108.800 0.033 0.000 2.453 185 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.215 185 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.215 185 G C 1.429 176.375 174.900 0.078 0.000 1.201 185 G CA 0.714 45.843 45.100 0.048 0.000 0.784 185 G HN 0.260 nan 8.290 nan 0.000 0.545 186 E N -0.389 119.820 120.200 0.015 0.000 2.049 186 E HA -0.237 4.111 4.350 -0.004 0.000 0.198 186 E C 2.227 178.804 176.600 -0.038 0.000 1.007 186 E CA 1.137 57.514 56.400 -0.038 0.000 0.809 186 E CB -0.420 29.230 29.700 -0.084 0.000 0.749 186 E HN 0.544 nan 8.360 nan 0.000 0.450 187 H N -0.079 118.938 119.070 -0.088 0.000 2.352 187 H HA -0.207 4.346 4.556 -0.004 0.000 0.299 187 H C 2.105 177.412 175.328 -0.035 0.000 1.097 187 H CA 1.865 57.849 56.048 -0.107 0.000 1.311 187 H CB -0.181 29.527 29.762 -0.089 0.000 1.377 187 H HN 0.256 nan 8.280 nan 0.000 0.504 188 Y N 1.082 121.370 120.300 -0.019 0.000 2.181 188 Y HA -0.179 4.368 4.550 -0.004 0.000 0.288 188 Y C 2.600 178.444 175.900 -0.093 0.000 1.146 188 Y CA 1.655 59.729 58.100 -0.044 0.000 1.164 188 Y CB -0.592 37.866 38.460 -0.003 0.000 0.982 188 Y HN 0.142 nan 8.280 nan 0.000 0.515 189 I N 0.565 121.046 120.570 -0.148 0.000 2.202 189 I HA -0.302 3.866 4.170 -0.004 0.000 0.242 189 I C 2.454 178.429 176.117 -0.237 0.000 1.091 189 I CA 1.844 63.017 61.300 -0.213 0.000 1.368 189 I CB -0.506 37.449 38.000 -0.074 0.000 1.058 189 I HN 0.369 nan 8.210 nan 0.000 0.410 190 I N -1.255 119.185 120.570 -0.217 0.000 2.361 190 I HA -0.203 3.964 4.170 -0.004 0.000 0.251 190 I C 2.170 178.186 176.117 -0.169 0.000 1.133 190 I CA 1.351 62.555 61.300 -0.160 0.000 1.413 190 I CB -0.539 37.346 38.000 -0.192 0.000 1.073 190 I HN 0.074 nan 8.210 nan 0.000 0.424 191 K N 1.201 121.417 120.400 -0.306 0.000 2.167 191 K HA 0.029 4.346 4.320 -0.004 0.000 0.203 191 K C 2.096 178.549 176.600 -0.245 0.000 1.052 191 K CA 1.438 57.572 56.287 -0.256 0.000 0.956 191 K CB -0.673 31.643 32.500 -0.305 0.000 0.735 191 K HN 0.373 nan 8.250 nan 0.000 0.451 192 T N 1.586 115.916 114.554 -0.374 0.000 2.896 192 T HA -0.017 4.331 4.350 -0.004 0.000 0.263 192 T C 1.591 176.176 174.700 -0.192 0.000 1.050 192 T CA 0.650 62.543 62.100 -0.346 0.000 1.140 192 T CB 0.018 68.544 68.868 -0.570 0.000 0.877 192 T HN -0.057 nan 8.240 nan 0.000 0.457 193 L N 0.469 121.596 121.223 -0.160 0.000 2.492 193 L HA 0.354 4.692 4.340 -0.004 0.000 0.223 193 L C 1.751 178.591 176.870 -0.050 0.000 1.132 193 L CA 0.588 55.376 54.840 -0.086 0.000 0.850 193 L CB -0.903 41.117 42.059 -0.065 0.000 0.966 193 L HN 0.452 nan 8.230 nan 0.000 0.454 194 G N 0.412 109.177 108.800 -0.057 0.000 2.225 194 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.264 194 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.264 194 G C 0.320 175.219 174.900 -0.001 0.000 1.060 194 G CA -0.005 45.074 45.100 -0.035 0.000 0.833 194 G HN 0.280 nan 8.290 nan 0.000 0.498 195 I N 0.045 120.635 120.570 0.033 0.000 2.416 195 I HA 0.190 4.358 4.170 -0.004 0.000 0.288 195 I C 0.884 177.040 176.117 0.065 0.000 1.051 195 I CA -0.674 60.680 61.300 0.091 0.000 1.375 195 I CB 0.984 39.086 38.000 0.170 0.000 1.407 195 I HN 0.025 nan 8.210 nan 0.000 0.516 196 K N 7.918 128.278 120.400 -0.066 0.000 2.416 196 K HA 0.159 4.477 4.320 -0.004 0.000 0.283 196 K C -1.186 175.327 176.600 -0.146 0.000 1.037 196 K CA 0.343 56.408 56.287 -0.369 0.000 0.995 196 K CB 0.125 32.167 32.500 -0.765 0.000 0.938 196 K HN 0.415 nan 8.250 nan 0.000 0.475 197 Y N 1.479 121.610 120.300 -0.281 0.000 2.581 197 Y HA 0.611 5.158 4.550 -0.005 0.000 0.337 197 Y C -1.557 174.138 175.900 -0.341 0.000 1.108 197 Y CA -1.728 56.314 58.100 -0.097 0.000 1.033 197 Y CB 0.903 39.406 38.460 0.071 0.000 1.318 197 Y HN 0.280 nan 8.280 nan 0.000 0.459 198 F N 2.379 122.477 119.950 0.247 0.000 2.532 198 F HA 0.543 5.068 4.527 -0.003 0.000 0.365 198 F C 0.420 176.335 175.800 0.192 0.000 1.112 198 F CA -0.690 57.395 58.000 0.143 0.000 1.082 198 F CB 1.583 40.609 39.000 0.042 0.000 1.319 198 F HN 0.730 nan 8.300 nan 0.000 0.457 199 S N 2.543 118.457 115.700 0.356 0.000 2.634 199 S HA 0.209 4.676 4.470 -0.004 0.000 0.261 199 S C 1.481 176.175 174.600 0.156 0.000 1.271 199 S CA -0.774 57.543 58.200 0.195 0.000 0.985 199 S CB 0.769 64.045 63.200 0.127 0.000 0.968 199 S HN 0.510 nan 8.310 nan 0.000 0.568 200 M N 1.303 120.957 119.600 0.090 0.000 2.195 200 M HA -0.087 4.390 4.480 -0.004 0.000 0.260 200 M C 2.493 178.839 176.300 0.077 0.000 1.066 200 M CA 2.207 57.551 55.300 0.074 0.000 1.089 200 M CB -2.411 30.216 32.600 0.045 0.000 1.377 200 M HN 1.037 nan 8.290 nan 0.000 0.411 201 T N -1.607 112.993 114.554 0.077 0.000 2.904 201 T HA -0.111 4.237 4.350 -0.004 0.000 0.267 201 T C 1.626 176.377 174.700 0.086 0.000 1.059 201 T CA 1.460 63.600 62.100 0.068 0.000 1.137 201 T CB 0.046 68.948 68.868 0.056 0.000 0.879 201 T HN 0.240 nan 8.240 nan 0.000 0.467 202 E N 0.804 121.079 120.200 0.126 0.000 2.106 202 E HA 0.017 4.364 4.350 -0.004 0.000 0.192 202 E C 2.334 179.031 176.600 0.162 0.000 0.984 202 E CA 0.897 57.392 56.400 0.158 0.000 0.806 202 E CB -0.619 29.219 29.700 0.230 0.000 0.750 202 E HN 0.399 nan 8.360 nan 0.000 0.458 203 V N 1.559 121.559 119.914 0.144 0.000 2.515 203 V HA -0.224 3.894 4.120 -0.004 0.000 0.250 203 V C 1.442 177.563 176.094 0.045 0.000 1.058 203 V CA 1.800 64.145 62.300 0.075 0.000 1.064 203 V CB -0.393 31.464 31.823 0.057 0.000 0.675 203 V HN 0.240 nan 8.190 nan 0.000 0.461 204 D N -0.148 120.282 120.400 0.051 0.000 2.144 204 D HA -0.158 4.480 4.640 -0.004 0.000 0.200 204 D C 2.159 178.477 176.300 0.030 0.000 0.978 204 D CA 1.261 55.282 54.000 0.035 0.000 0.833 204 D CB -0.016 40.805 40.800 0.036 0.000 0.961 204 D HN 0.431 nan 8.370 nan 0.000 0.470 205 K N 0.461 120.886 120.400 0.042 0.000 2.007 205 K HA -0.023 4.295 4.320 -0.004 0.000 0.206 205 K C 2.112 178.731 176.600 0.032 0.000 1.047 205 K CA 0.715 57.024 56.287 0.037 0.000 0.937 205 K CB 0.048 32.575 32.500 0.045 0.000 0.718 205 K HN 0.074 nan 8.250 nan 0.000 0.438 206 L N -0.171 121.078 121.223 0.043 0.000 2.416 206 L HA 0.227 4.564 4.340 -0.004 0.000 0.216 206 L C 0.648 177.514 176.870 -0.006 0.000 1.098 206 L CA 0.176 55.034 54.840 0.029 0.000 0.840 206 L CB 0.027 42.121 42.059 0.058 0.000 0.981 206 L HN 0.482 nan 8.230 nan 0.000 0.462 207 G N 0.541 109.331 108.800 -0.018 0.000 2.777 207 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.686 207 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.686 207 G C 0.168 175.016 174.900 -0.086 0.000 1.177 207 G CA -0.226 44.841 45.100 -0.054 0.000 0.775 207 G HN 0.010 nan 8.290 nan 0.000 0.613 208 I N 2.631 123.133 120.570 -0.113 0.000 2.185 208 I HA -0.070 4.098 4.170 -0.004 0.000 0.246 208 I C 2.664 178.730 176.117 -0.086 0.000 1.088 208 I CA 3.402 64.637 61.300 -0.109 0.000 1.347 208 I CB -0.702 37.247 38.000 -0.085 0.000 1.041 208 I HN 1.044 nan 8.210 nan 0.000 0.415 209 G N -0.073 108.619 108.800 -0.179 0.000 2.514 209 G HA2 -0.405 3.552 3.960 -0.004 0.000 0.217 209 G HA3 -0.405 3.552 3.960 -0.004 0.000 0.217 209 G C 1.742 176.660 174.900 0.030 0.000 1.198 209 G CA 1.217 46.297 45.100 -0.033 0.000 0.780 209 G HN 0.359 nan 8.290 nan 0.000 0.565 210 K N 0.269 120.654 120.400 -0.025 0.000 2.152 210 K HA -0.035 4.283 4.320 -0.004 0.000 0.206 210 K C 2.512 179.065 176.600 -0.078 0.000 1.048 210 K CA 1.273 57.552 56.287 -0.013 0.000 0.933 210 K CB -0.649 31.851 32.500 0.001 0.000 0.721 210 K HN 0.227 nan 8.250 nan 0.000 0.447 211 V N 0.648 120.442 119.914 -0.200 0.000 2.223 211 V HA -0.296 3.821 4.120 -0.004 0.000 0.244 211 V C 2.343 178.109 176.094 -0.546 0.000 1.045 211 V CA 2.048 63.999 62.300 -0.583 0.000 1.000 211 V CB -0.484 30.921 31.823 -0.697 0.000 0.635 211 V HN 0.328 nan 8.190 nan 0.000 0.445 212 M N -0.289 119.103 119.600 -0.348 0.000 2.195 212 M HA -0.219 4.259 4.480 -0.004 0.000 0.260 212 M C 2.113 178.250 176.300 -0.271 0.000 1.066 212 M CA 1.611 56.677 55.300 -0.390 0.000 1.089 212 M CB -1.392 31.097 32.600 -0.185 0.000 1.377 212 M HN 0.549 nan 8.290 nan 0.000 0.411 213 E N -0.009 120.171 120.200 -0.033 0.000 2.347 213 E HA -0.147 4.200 4.350 -0.004 0.000 0.196 213 E C 1.700 178.360 176.600 0.100 0.000 1.008 213 E CA 0.709 57.176 56.400 0.111 0.000 0.852 213 E CB 0.267 30.030 29.700 0.105 0.000 0.783 213 E HN 0.573 nan 8.360 nan 0.000 0.505 214 E N -0.824 119.392 120.200 0.027 0.000 2.251 214 E HA -0.064 4.284 4.350 -0.004 0.000 0.194 214 E C 2.000 178.705 176.600 0.174 0.000 0.964 214 E CA 0.984 57.463 56.400 0.132 0.000 0.868 214 E CB 0.320 30.154 29.700 0.224 0.000 0.828 214 E HN 0.288 nan 8.360 nan 0.000 0.481 215 T N -1.044 113.529 114.554 0.032 0.000 2.915 215 T HA -0.097 4.250 4.350 -0.004 0.000 0.269 215 T C 1.524 176.291 174.700 0.112 0.000 1.071 215 T CA 0.725 62.872 62.100 0.078 0.000 1.132 215 T CB -0.293 68.487 68.868 -0.146 0.000 0.878 215 T HN -0.034 nan 8.240 nan 0.000 0.479 216 F N 2.389 122.403 119.950 0.106 0.000 2.293 216 F HA 0.194 4.718 4.527 -0.005 0.000 0.297 216 F C 2.921 178.769 175.800 0.079 0.000 1.089 216 F CA 0.511 58.553 58.000 0.070 0.000 1.377 216 F CB -0.738 38.277 39.000 0.026 0.000 1.051 216 F HN 0.397 nan 8.300 nan 0.000 0.511 217 S N -1.519 114.352 115.700 0.286 0.000 2.562 217 S HA -0.124 4.344 4.470 -0.004 0.000 0.221 217 S C 1.763 176.483 174.600 0.201 0.000 0.975 217 S CA 0.193 58.511 58.200 0.196 0.000 0.918 217 S CB -0.766 62.530 63.200 0.160 0.000 0.772 217 S HN 0.417 nan 8.310 nan 0.000 0.531 218 Y N 1.482 121.842 120.300 0.101 0.000 2.301 218 Y HA 0.402 4.949 4.550 -0.005 0.000 0.295 218 Y C 1.698 177.637 175.900 0.066 0.000 1.126 218 Y CA 0.783 58.925 58.100 0.070 0.000 1.154 218 Y CB -0.166 38.337 38.460 0.071 0.000 1.075 218 Y HN 0.217 nan 8.280 nan 0.000 0.534 219 L N -0.564 120.709 121.223 0.084 0.000 2.168 219 L HA -0.024 4.313 4.340 -0.004 0.000 0.203 219 L C 1.669 178.548 176.870 0.015 0.000 1.078 219 L CA 0.811 55.647 54.840 -0.007 0.000 0.780 219 L CB -0.226 41.909 42.059 0.126 0.000 0.939 219 L HN 0.169 nan 8.230 nan 0.000 0.451 220 L N -0.904 120.376 121.223 0.094 0.000 2.640 220 L HA 0.212 4.550 4.340 -0.004 0.000 0.230 220 L C 2.372 179.261 176.870 0.032 0.000 1.123 220 L CA 0.175 55.050 54.840 0.057 0.000 0.900 220 L CB -0.527 41.576 42.059 0.072 0.000 1.146 220 L HN 0.177 nan 8.230 nan 0.000 0.484 221 G N 1.237 110.061 108.800 0.040 0.000 2.491 221 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.218 221 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.218 221 G C 1.738 176.640 174.900 0.003 0.000 1.180 221 G CA 0.715 45.834 45.100 0.031 0.000 0.774 221 G HN 0.296 nan 8.290 nan 0.000 0.562 222 R N -0.068 120.422 120.500 -0.018 0.000 2.054 222 R HA 0.191 4.528 4.340 -0.004 0.000 0.223 222 R C 0.471 176.760 176.300 -0.019 0.000 1.176 222 R CA 0.807 56.894 56.100 -0.022 0.000 0.934 222 R CB -0.136 30.142 30.300 -0.037 0.000 0.828 222 R HN 0.136 nan 8.270 nan 0.000 0.441 223 K N 1.356 121.742 120.400 -0.023 0.000 2.270 223 K HA 0.273 4.591 4.320 -0.004 0.000 0.255 223 K C -0.916 175.674 176.600 -0.017 0.000 0.936 223 K CA -0.865 55.411 56.287 -0.018 0.000 0.809 223 K CB 2.100 34.590 32.500 -0.017 0.000 1.131 223 K HN -0.231 nan 8.250 nan 0.000 0.427 224 K N 3.155 123.544 120.400 -0.019 0.000 2.350 224 K HA 0.162 4.479 4.320 -0.004 0.000 0.279 224 K C 0.003 176.591 176.600 -0.019 0.000 1.027 224 K CA 0.030 56.303 56.287 -0.024 0.000 0.969 224 K CB 0.553 33.032 32.500 -0.034 0.000 0.954 224 K HN 0.595 nan 8.250 nan 0.000 0.474 225 R N 2.079 122.568 120.500 -0.019 0.000 2.734 225 R HA 0.510 4.847 4.340 -0.004 0.000 0.271 225 R C -3.041 173.241 176.300 -0.031 0.000 1.021 225 R CA -2.130 53.957 56.100 -0.021 0.000 0.893 225 R CB -0.068 30.226 30.300 -0.011 0.000 1.244 225 R HN 0.282 nan 8.270 nan 0.000 0.464 226 P HA 0.183 nan 4.420 nan 0.000 0.269 226 P C -0.512 176.789 177.300 0.001 0.000 1.217 226 P CA 0.045 63.102 63.100 -0.071 0.000 0.783 226 P CB 0.411 31.987 31.700 -0.206 0.000 0.898 227 I N 1.150 121.757 120.570 0.062 0.000 2.509 227 I HA 0.300 4.467 4.170 -0.004 0.000 0.293 227 I C -0.067 176.159 176.117 0.182 0.000 1.020 227 I CA -0.684 60.682 61.300 0.111 0.000 1.088 227 I CB 1.731 39.800 38.000 0.115 0.000 1.267 227 I HN 0.394 nan 8.210 nan 0.000 0.430 228 H N 5.848 124.989 119.070 0.119 0.000 2.504 228 H HA 0.500 5.054 4.556 -0.004 0.000 0.322 228 H C -1.304 174.089 175.328 0.110 0.000 1.055 228 H CA -0.602 55.554 56.048 0.180 0.000 1.231 228 H CB 1.471 31.346 29.762 0.188 0.000 1.417 228 H HN 0.414 nan 8.280 nan 0.000 0.472 229 L N 4.831 125.985 121.223 -0.115 0.000 2.283 229 L HA 0.356 4.694 4.340 -0.004 0.000 0.281 229 L C -0.664 176.171 176.870 -0.060 0.000 1.033 229 L CA 0.014 54.831 54.840 -0.038 0.000 0.848 229 L CB 0.968 43.003 42.059 -0.040 0.000 1.226 229 L HN 0.527 nan 8.230 nan 0.000 0.429 230 S N 4.903 120.586 115.700 -0.028 0.000 2.415 230 S HA 0.417 4.885 4.470 -0.004 0.000 0.313 230 S C -0.736 173.723 174.600 -0.234 0.000 1.067 230 S CA -0.372 57.743 58.200 -0.141 0.000 1.099 230 S CB -0.200 62.771 63.200 -0.382 0.000 0.991 230 S HN 0.404 nan 8.310 nan 0.000 0.491 231 F N 4.465 124.281 119.950 -0.224 0.000 2.371 231 F HA 0.334 4.858 4.527 -0.004 0.000 0.363 231 F C 0.257 175.912 175.800 -0.242 0.000 1.122 231 F CA -1.371 56.519 58.000 -0.184 0.000 1.129 231 F CB 0.794 39.716 39.000 -0.131 0.000 1.173 231 F HN 0.419 nan 8.300 nan 0.000 0.489 232 D N 5.115 125.556 120.400 0.068 0.000 2.347 232 D HA 0.077 4.715 4.640 -0.004 0.000 0.235 232 D C 1.171 177.624 176.300 0.255 0.000 1.149 232 D CA 0.021 54.037 54.000 0.025 0.000 0.850 232 D CB 1.568 42.429 40.800 0.102 0.000 1.061 232 D HN 0.416 nan 8.370 nan 0.000 0.487 233 V N 3.717 123.742 119.914 0.185 0.000 2.511 233 V HA -0.314 3.804 4.120 -0.004 0.000 0.257 233 V C 1.610 177.827 176.094 0.205 0.000 1.088 233 V CA 2.417 64.821 62.300 0.173 0.000 1.098 233 V CB -0.509 31.357 31.823 0.071 0.000 0.674 233 V HN 0.683 nan 8.190 nan 0.000 0.470 234 D N -0.487 120.034 120.400 0.201 0.000 2.338 234 D HA 0.046 4.684 4.640 -0.004 0.000 0.239 234 D C 1.769 178.176 176.300 0.178 0.000 1.095 234 D CA 0.907 55.027 54.000 0.200 0.000 0.888 234 D CB -0.282 40.668 40.800 0.249 0.000 0.899 234 D HN 0.354 nan 8.370 nan 0.000 0.525 235 G N -0.033 108.891 108.800 0.207 0.000 2.551 235 G HA2 0.088 4.046 3.960 -0.004 0.000 0.216 235 G HA3 0.088 4.046 3.960 -0.004 0.000 0.216 235 G C 0.739 175.744 174.900 0.174 0.000 1.137 235 G CA -0.128 45.063 45.100 0.152 0.000 0.798 235 G HN 0.274 nan 8.290 nan 0.000 0.536 236 L N 0.820 122.185 121.223 0.238 0.000 2.379 236 L HA 0.269 4.607 4.340 -0.004 0.000 0.269 236 L C 0.164 177.177 176.870 0.239 0.000 1.084 236 L CA -0.921 54.073 54.840 0.256 0.000 0.802 236 L CB 1.144 43.376 42.059 0.289 0.000 1.175 236 L HN 0.080 nan 8.230 nan 0.000 0.448 237 D N 2.613 123.183 120.400 0.282 0.000 2.472 237 D HA -0.001 4.636 4.640 -0.004 0.000 0.237 237 D C -1.801 174.570 176.300 0.117 0.000 1.141 237 D CA -1.114 52.993 54.000 0.178 0.000 0.875 237 D CB 1.754 42.652 40.800 0.162 0.000 1.192 237 D HN 0.243 nan 8.370 nan 0.000 0.450 238 P HA -0.125 nan 4.420 nan 0.000 0.224 238 P C 1.325 178.591 177.300 -0.057 0.000 1.142 238 P CA 0.401 63.512 63.100 0.017 0.000 0.778 238 P CB 0.310 32.016 31.700 0.010 0.000 0.764 239 V N -2.165 117.636 119.914 -0.189 0.000 2.548 239 V HA -0.167 3.951 4.120 -0.004 0.000 0.249 239 V C 1.702 177.534 176.094 -0.438 0.000 1.055 239 V CA 1.722 63.782 62.300 -0.399 0.000 1.065 239 V CB -0.905 30.505 31.823 -0.688 0.000 0.681 239 V HN 0.041 nan 8.190 nan 0.000 0.462 240 F N 0.276 120.256 119.950 0.050 0.000 2.383 240 F HA 0.104 4.628 4.527 -0.004 0.000 0.287 240 F C 1.596 177.432 175.800 0.060 0.000 1.069 240 F CA 0.974 59.011 58.000 0.061 0.000 1.402 240 F CB -0.462 38.615 39.000 0.128 0.000 1.116 240 F HN 0.156 nan 8.300 nan 0.000 0.549 241 T N -1.483 113.208 114.554 0.227 0.000 3.427 241 T HA 0.277 4.624 4.350 -0.004 0.000 0.306 241 T C -1.960 172.797 174.700 0.095 0.000 1.733 241 T CA -1.764 60.425 62.100 0.148 0.000 1.599 241 T CB 0.752 69.712 68.868 0.153 0.000 0.964 241 T HN -0.095 nan 8.240 nan 0.000 0.701 242 P HA -0.007 nan 4.420 nan 0.000 0.217 242 P C 1.051 178.377 177.300 0.043 0.000 1.150 242 P CA 0.617 63.740 63.100 0.038 0.000 0.832 242 P CB -0.115 31.593 31.700 0.013 0.000 0.787 243 A N 0.909 123.755 122.820 0.043 0.000 2.863 243 A HA 0.226 4.544 4.320 -0.004 0.000 0.246 243 A C 0.358 177.970 177.584 0.047 0.000 1.772 243 A CA 0.314 52.375 52.037 0.039 0.000 1.456 243 A CB -1.692 17.328 19.000 0.033 0.000 0.930 243 A HN 0.347 nan 8.150 nan 0.000 0.630 244 T N -3.723 110.865 114.554 0.056 0.000 2.893 244 T HA 0.543 4.891 4.350 -0.004 0.000 0.293 244 T C 1.135 175.871 174.700 0.061 0.000 1.027 244 T CA -0.036 62.105 62.100 0.067 0.000 0.988 244 T CB 1.699 70.625 68.868 0.096 0.000 1.043 244 T HN 0.341 nan 8.240 nan 0.000 0.461 245 G N 0.650 109.482 108.800 0.055 0.000 2.509 245 G HA2 0.112 4.070 3.960 -0.004 0.000 0.218 245 G HA3 0.112 4.070 3.960 -0.004 0.000 0.218 245 G C 0.557 175.485 174.900 0.046 0.000 1.124 245 G CA 0.346 45.470 45.100 0.041 0.000 0.776 245 G HN 0.765 nan 8.290 nan 0.000 0.547 246 T N 2.156 116.755 114.554 0.076 0.000 3.624 246 T HA 0.305 4.652 4.350 -0.004 0.000 0.244 246 T C -2.694 172.117 174.700 0.185 0.000 1.063 246 T CA -0.851 61.311 62.100 0.103 0.000 1.252 246 T CB 1.825 70.706 68.868 0.020 0.000 1.021 246 T HN 0.097 nan 8.240 nan 0.000 0.590 247 P HA 0.289 nan 4.420 nan 0.000 0.268 247 P C -0.719 176.641 177.300 0.099 0.000 1.205 247 P CA -0.109 63.059 63.100 0.114 0.000 0.771 247 P CB 1.155 32.900 31.700 0.075 0.000 0.858 248 V N 3.536 123.496 119.914 0.076 0.000 2.569 248 V HA 0.157 4.274 4.120 -0.004 0.000 0.301 248 V C 0.697 176.808 176.094 0.028 0.000 1.044 248 V CA -1.014 61.311 62.300 0.042 0.000 0.874 248 V CB 1.817 33.640 31.823 -0.000 0.000 1.002 248 V HN 0.528 nan 8.190 nan 0.000 0.424 249 V N 1.686 121.613 119.914 0.021 0.000 3.139 249 V HA 0.683 4.801 4.120 -0.004 0.000 0.307 249 V C 1.206 177.312 176.094 0.021 0.000 1.095 249 V CA 0.664 62.975 62.300 0.018 0.000 1.160 249 V CB 0.363 32.191 31.823 0.009 0.000 1.003 249 V HN 2.034 nan 8.190 nan 0.000 0.489 250 G N 1.533 110.350 108.800 0.030 0.000 2.212 250 G HA2 0.034 3.992 3.960 -0.004 0.000 0.255 250 G HA3 0.034 3.992 3.960 -0.004 0.000 0.255 250 G C 0.357 175.289 174.900 0.053 0.000 1.062 250 G CA 0.096 45.218 45.100 0.038 0.000 0.815 250 G HN 1.816 nan 8.290 nan 0.000 0.497 251 G N -1.280 107.568 108.800 0.080 0.000 2.535 251 G HA2 0.699 4.657 3.960 -0.004 0.000 0.303 251 G HA3 0.699 4.657 3.960 -0.004 0.000 0.303 251 G C 0.559 175.538 174.900 0.132 0.000 1.237 251 G CA -1.092 44.069 45.100 0.102 0.000 0.986 251 G HN 0.632 nan 8.290 nan 0.000 0.494 252 L N 0.368 121.668 121.223 0.130 0.000 2.467 252 L HA 0.243 4.581 4.340 -0.004 0.000 0.270 252 L C 1.264 178.235 176.870 0.168 0.000 1.205 252 L CA -0.332 54.579 54.840 0.119 0.000 0.828 252 L CB 0.881 43.000 42.059 0.099 0.000 1.101 252 L HN 0.662 nan 8.230 nan 0.000 0.479 253 S N 0.329 116.096 115.700 0.112 0.000 2.730 253 S HA 0.144 4.612 4.470 -0.004 0.000 0.284 253 S C 0.711 175.162 174.600 -0.249 0.000 1.153 253 S CA -0.596 57.636 58.200 0.053 0.000 0.995 253 S CB 0.686 63.941 63.200 0.092 0.000 1.058 253 S HN 0.566 nan 8.310 nan 0.000 0.552 254 Y N 1.420 121.108 120.300 -1.020 0.000 2.128 254 Y HA -0.155 4.391 4.550 -0.007 0.000 0.284 254 Y C 2.556 178.255 175.900 -0.336 0.000 1.154 254 Y CA 1.928 59.546 58.100 -0.804 0.000 1.149 254 Y CB -0.300 37.510 38.460 -1.084 0.000 0.976 254 Y HN 0.667 nan 8.280 nan 0.000 0.505 255 R N 0.128 120.528 120.500 -0.167 0.000 2.081 255 R HA -0.165 4.172 4.340 -0.004 0.000 0.235 255 R C 2.184 178.443 176.300 -0.068 0.000 1.131 255 R CA 1.946 57.991 56.100 -0.092 0.000 0.960 255 R CB -0.317 29.976 30.300 -0.010 0.000 0.856 255 R HN 0.519 nan 8.270 nan 0.000 0.436 256 E N -0.444 119.728 120.200 -0.046 0.000 2.152 256 E HA -0.082 4.265 4.350 -0.004 0.000 0.192 256 E C 2.094 178.723 176.600 0.048 0.000 0.983 256 E CA 0.887 57.298 56.400 0.019 0.000 0.818 256 E CB -0.114 29.594 29.700 0.014 0.000 0.758 256 E HN 0.474 nan 8.360 nan 0.000 0.467 257 G N 1.967 110.760 108.800 -0.013 0.000 2.480 257 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.216 257 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.216 257 G C 1.614 176.507 174.900 -0.011 0.000 1.200 257 G CA 0.554 45.688 45.100 0.057 0.000 0.782 257 G HN 0.075 nan 8.290 nan 0.000 0.554 258 L N -1.002 120.107 121.223 -0.190 0.000 2.042 258 L HA -0.150 4.188 4.340 -0.004 0.000 0.210 258 L C 2.619 179.468 176.870 -0.035 0.000 1.076 258 L CA 1.487 56.219 54.840 -0.180 0.000 0.749 258 L CB -0.527 41.363 42.059 -0.282 0.000 0.893 258 L HN 0.293 nan 8.230 nan 0.000 0.432 259 Y N 0.633 120.881 120.300 -0.086 0.000 2.193 259 Y HA -0.278 4.268 4.550 -0.006 0.000 0.285 259 Y C 2.359 178.252 175.900 -0.011 0.000 1.166 259 Y CA 1.530 59.606 58.100 -0.039 0.000 1.181 259 Y CB -0.179 38.257 38.460 -0.039 0.000 0.976 259 Y HN 0.071 nan 8.280 nan 0.000 0.520 260 I N -0.693 119.888 120.570 0.020 0.000 2.315 260 I HA -0.287 3.880 4.170 -0.004 0.000 0.248 260 I C 2.292 178.388 176.117 -0.036 0.000 1.117 260 I CA 1.829 63.109 61.300 -0.034 0.000 1.404 260 I CB -0.596 37.410 38.000 0.010 0.000 1.071 260 I HN 0.330 nan 8.210 nan 0.000 0.419 261 T N -2.584 111.963 114.554 -0.012 0.000 3.014 261 T HA -0.002 4.345 4.350 -0.004 0.000 0.263 261 T C 1.537 176.205 174.700 -0.053 0.000 1.078 261 T CA 0.539 62.620 62.100 -0.031 0.000 1.135 261 T CB -0.202 68.628 68.868 -0.063 0.000 0.895 261 T HN 0.373 nan 8.240 nan 0.000 0.480 262 E N 0.844 120.988 120.200 -0.093 0.000 2.216 262 E HA -0.039 4.309 4.350 -0.004 0.000 0.192 262 E C 2.252 178.821 176.600 -0.052 0.000 0.988 262 E CA 0.612 56.974 56.400 -0.063 0.000 0.834 262 E CB 0.065 29.704 29.700 -0.102 0.000 0.772 262 E HN 0.461 nan 8.360 nan 0.000 0.479 263 E N 0.670 120.778 120.200 -0.152 0.000 2.122 263 E HA -0.034 4.314 4.350 -0.004 0.000 0.190 263 E C 2.083 178.750 176.600 0.112 0.000 0.977 263 E CA 0.446 56.809 56.400 -0.062 0.000 0.820 263 E CB 0.088 29.731 29.700 -0.096 0.000 0.770 263 E HN 0.311 nan 8.360 nan 0.000 0.462 264 I N 0.665 121.333 120.570 0.163 0.000 2.614 264 I HA -0.247 3.920 4.170 -0.004 0.000 0.258 264 I C 2.328 178.476 176.117 0.052 0.000 1.189 264 I CA 0.718 62.135 61.300 0.195 0.000 1.462 264 I CB -0.164 37.921 38.000 0.141 0.000 1.092 264 I HN 0.076 nan 8.210 nan 0.000 0.442 265 Y N 2.046 122.309 120.300 -0.062 0.000 2.176 265 Y HA -0.161 4.387 4.550 -0.003 0.000 0.291 265 Y C 2.303 178.172 175.900 -0.051 0.000 1.122 265 Y CA 1.368 59.434 58.100 -0.057 0.000 1.128 265 Y CB -0.328 38.099 38.460 -0.056 0.000 1.005 265 Y HN -0.109 nan 8.280 nan 0.000 0.509 266 K N -0.201 120.022 120.400 -0.296 0.000 2.293 266 K HA -0.198 4.120 4.320 -0.004 0.000 0.204 266 K C 1.931 178.304 176.600 -0.379 0.000 1.045 266 K CA 1.872 57.935 56.287 -0.372 0.000 0.933 266 K CB -0.386 32.011 32.500 -0.172 0.000 0.736 266 K HN 0.644 nan 8.250 nan 0.000 0.463 267 T N -3.252 111.081 114.554 -0.369 0.000 2.985 267 T HA 0.022 4.370 4.350 -0.004 0.000 0.266 267 T C 1.561 176.100 174.700 -0.269 0.000 1.076 267 T CA 0.806 62.679 62.100 -0.378 0.000 1.135 267 T CB -0.142 68.448 68.868 -0.462 0.000 0.890 267 T HN 0.335 nan 8.240 nan 0.000 0.480 268 G N 1.111 109.754 108.800 -0.262 0.000 2.153 268 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.252 268 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.252 268 G C 0.527 175.384 174.900 -0.072 0.000 0.994 268 G CA 0.497 45.494 45.100 -0.172 0.000 0.698 268 G HN 0.599 nan 8.290 nan 0.000 0.521 269 L N -0.878 120.305 121.223 -0.067 0.000 2.701 269 L HA 0.423 4.760 4.340 -0.004 0.000 0.238 269 L C 1.311 178.195 176.870 0.023 0.000 1.106 269 L CA -0.587 54.237 54.840 -0.026 0.000 0.898 269 L CB 0.265 42.297 42.059 -0.046 0.000 1.188 269 L HN 0.230 nan 8.230 nan 0.000 0.508 270 L N 0.443 121.692 121.223 0.042 0.000 2.737 270 L HA -0.125 4.212 4.340 -0.004 0.000 0.275 270 L C 1.229 178.155 176.870 0.092 0.000 1.179 270 L CA 0.850 55.724 54.840 0.057 0.000 0.970 270 L CB 0.656 42.725 42.059 0.018 0.000 1.268 270 L HN 0.045 nan 8.230 nan 0.000 0.485 271 S N 2.640 118.405 115.700 0.108 0.000 2.545 271 S HA 0.431 4.898 4.470 -0.004 0.000 0.232 271 S C 0.564 175.171 174.600 0.012 0.000 1.070 271 S CA 0.350 58.627 58.200 0.130 0.000 0.923 271 S CB 0.103 63.468 63.200 0.275 0.000 0.806 271 S HN 0.829 nan 8.310 nan 0.000 0.506 272 G N 0.974 109.778 108.800 0.007 0.000 2.638 272 G HA2 0.641 4.599 3.960 -0.004 0.000 0.302 272 G HA3 0.641 4.599 3.960 -0.004 0.000 0.302 272 G C -1.996 172.675 174.900 -0.383 0.000 1.365 272 G CA -0.482 44.464 45.100 -0.257 0.000 0.987 272 G HN 0.361 nan 8.290 nan 0.000 0.495 273 L N 1.468 122.537 121.223 -0.257 0.000 2.386 273 L HA 0.594 4.932 4.340 -0.004 0.000 0.271 273 L C -1.419 175.387 176.870 -0.106 0.000 0.993 273 L CA -0.945 53.784 54.840 -0.186 0.000 0.819 273 L CB 2.446 44.459 42.059 -0.077 0.000 1.294 273 L HN 0.380 nan 8.230 nan 0.000 0.414 274 D N 5.558 125.919 120.400 -0.064 0.000 2.629 274 D HA 0.416 5.054 4.640 -0.004 0.000 0.250 274 D C -0.595 175.699 176.300 -0.010 0.000 1.126 274 D CA -0.202 53.798 54.000 -0.000 0.000 0.852 274 D CB 2.940 43.767 40.800 0.045 0.000 1.335 274 D HN 0.223 nan 8.370 nan 0.000 0.518 275 I N 3.583 124.139 120.570 -0.023 0.000 2.555 275 I HA 0.202 4.370 4.170 -0.004 0.000 0.275 275 I C -0.152 175.933 176.117 -0.054 0.000 1.082 275 I CA -0.339 60.933 61.300 -0.046 0.000 1.167 275 I CB 0.426 38.388 38.000 -0.065 0.000 1.312 275 I HN 0.172 nan 8.210 nan 0.000 0.493 276 M N 4.056 123.585 119.600 -0.119 0.000 2.573 276 M HA 0.408 4.885 4.480 -0.004 0.000 0.309 276 M C 0.914 177.170 176.300 -0.072 0.000 1.202 276 M CA -0.178 55.038 55.300 -0.139 0.000 0.975 276 M CB 0.855 33.216 32.600 -0.398 0.000 1.600 276 M HN 0.277 nan 8.290 nan 0.000 0.479 277 E N -1.264 118.929 120.200 -0.012 0.000 3.413 277 E HA -0.119 4.229 4.350 -0.004 0.000 0.300 277 E C -0.847 175.776 176.600 0.038 0.000 0.891 277 E CA 0.311 56.730 56.400 0.032 0.000 1.050 277 E CB -2.247 27.486 29.700 0.054 0.000 1.534 277 E HN 0.516 nan 8.360 nan 0.000 0.436 278 V N 2.214 122.144 119.914 0.027 0.000 2.427 278 V HA 0.177 4.294 4.120 -0.004 0.000 0.268 278 V C 0.819 176.933 176.094 0.032 0.000 1.046 278 V CA -0.136 62.180 62.300 0.028 0.000 0.970 278 V CB 1.150 32.982 31.823 0.016 0.000 1.001 278 V HN 0.139 nan 8.190 nan 0.000 0.476 279 N N 7.322 126.042 118.700 0.033 0.000 2.696 279 N HA 0.347 5.084 4.740 -0.004 0.000 0.246 279 N C -2.081 173.444 175.510 0.025 0.000 1.057 279 N CA -1.941 51.127 53.050 0.029 0.000 0.867 279 N CB 2.229 40.733 38.487 0.029 0.000 1.141 279 N HN 0.212 nan 8.380 nan 0.000 0.517 280 P HA -0.075 nan 4.420 nan 0.000 0.223 280 P C 0.831 178.141 177.300 0.017 0.000 1.144 280 P CA 1.324 64.436 63.100 0.019 0.000 0.783 280 P CB 0.167 31.878 31.700 0.019 0.000 0.771 281 T N -4.916 109.648 114.554 0.016 0.000 3.144 281 T HA 0.192 4.540 4.350 -0.004 0.000 0.249 281 T C 1.011 175.719 174.700 0.013 0.000 1.089 281 T CA 0.137 62.245 62.100 0.013 0.000 0.989 281 T CB -0.618 68.257 68.868 0.011 0.000 0.992 281 T HN 0.071 nan 8.240 nan 0.000 0.540 282 L N 0.762 121.995 121.223 0.016 0.000 2.959 282 L HA 0.436 4.773 4.340 -0.004 0.000 0.259 282 L C 1.237 178.117 176.870 0.016 0.000 1.185 282 L CA -0.599 54.251 54.840 0.016 0.000 0.998 282 L CB 0.445 42.516 42.059 0.020 0.000 1.337 282 L HN 0.365 nan 8.230 nan 0.000 0.555 283 G N 0.108 108.917 108.800 0.014 0.000 2.530 283 G HA2 0.117 4.074 3.960 -0.004 0.000 0.313 283 G HA3 0.117 4.074 3.960 -0.004 0.000 0.313 283 G C 0.767 175.672 174.900 0.008 0.000 0.971 283 G CA -0.316 44.791 45.100 0.012 0.000 1.237 283 G HN 0.149 nan 8.290 nan 0.000 0.446 284 K N 0.442 120.845 120.400 0.006 0.000 2.206 284 K HA -0.206 4.112 4.320 -0.004 0.000 0.211 284 K C 1.485 178.086 176.600 0.001 0.000 1.047 284 K CA 2.014 58.303 56.287 0.003 0.000 0.933 284 K CB -0.159 32.341 32.500 0.000 0.000 0.721 284 K HN 0.663 nan 8.250 nan 0.000 0.471 285 T N -4.622 109.933 114.554 0.001 0.000 2.896 285 T HA 0.279 4.626 4.350 -0.004 0.000 0.297 285 T C -2.555 172.146 174.700 0.002 0.000 1.108 285 T CA -1.992 60.108 62.100 -0.000 0.000 1.004 285 T CB 2.180 71.046 68.868 -0.003 0.000 1.159 285 T HN -0.314 nan 8.240 nan 0.000 0.499 286 P HA -0.122 nan 4.420 nan 0.000 0.217 286 P C 1.438 178.739 177.300 0.003 0.000 1.148 286 P CA 1.144 64.246 63.100 0.003 0.000 0.828 286 P CB 0.158 31.860 31.700 0.002 0.000 0.783 287 E N 0.747 120.947 120.200 -0.000 0.000 2.058 287 E HA -0.241 4.106 4.350 -0.004 0.000 0.194 287 E C 1.793 178.393 176.600 0.001 0.000 0.997 287 E CA 1.723 58.121 56.400 -0.002 0.000 0.801 287 E CB -0.828 28.868 29.700 -0.007 0.000 0.746 287 E HN 0.286 nan 8.360 nan 0.000 0.450 288 E N -0.043 120.158 120.200 0.001 0.000 2.058 288 E HA -0.175 4.173 4.350 -0.004 0.000 0.194 288 E C 2.296 178.905 176.600 0.016 0.000 0.997 288 E CA 1.601 58.004 56.400 0.006 0.000 0.801 288 E CB -0.248 29.454 29.700 0.004 0.000 0.746 288 E HN 0.202 nan 8.360 nan 0.000 0.450 289 V N 1.416 121.339 119.914 0.015 0.000 2.220 289 V HA -0.271 3.847 4.120 -0.004 0.000 0.246 289 V C 2.480 178.586 176.094 0.020 0.000 1.049 289 V CA 2.322 64.633 62.300 0.018 0.000 1.003 289 V CB -0.941 30.891 31.823 0.015 0.000 0.634 289 V HN 0.316 nan 8.190 nan 0.000 0.444 290 T N -0.730 113.833 114.554 0.015 0.000 2.721 290 T HA -0.310 4.038 4.350 -0.004 0.000 0.268 290 T C 2.071 176.783 174.700 0.021 0.000 1.038 290 T CA 2.064 64.173 62.100 0.015 0.000 1.145 290 T CB -0.321 68.552 68.868 0.009 0.000 0.858 290 T HN 0.342 nan 8.240 nan 0.000 0.459 291 R N -0.044 120.470 120.500 0.024 0.000 2.081 291 R HA -0.091 4.247 4.340 -0.004 0.000 0.235 291 R C 2.530 178.870 176.300 0.066 0.000 1.131 291 R CA 1.629 57.752 56.100 0.039 0.000 0.960 291 R CB -0.375 29.946 30.300 0.035 0.000 0.856 291 R HN 0.325 nan 8.270 nan 0.000 0.436 292 T N 0.137 114.725 114.554 0.056 0.000 2.777 292 T HA -0.073 4.275 4.350 -0.004 0.000 0.266 292 T C 1.785 176.509 174.700 0.040 0.000 1.040 292 T CA 1.216 63.352 62.100 0.060 0.000 1.141 292 T CB -0.046 68.851 68.868 0.048 0.000 0.868 292 T HN 0.013 nan 8.240 nan 0.000 0.444 293 V N 1.898 121.830 119.914 0.029 0.000 2.358 293 V HA -0.155 3.962 4.120 -0.004 0.000 0.246 293 V C 2.203 178.307 176.094 0.018 0.000 1.047 293 V CA 1.639 63.949 62.300 0.016 0.000 1.035 293 V CB -0.697 31.134 31.823 0.014 0.000 0.658 293 V HN 0.459 nan 8.190 nan 0.000 0.452 294 N N -0.233 118.486 118.700 0.032 0.000 2.058 294 N HA -0.191 4.546 4.740 -0.004 0.000 0.191 294 N C 1.963 177.517 175.510 0.073 0.000 1.037 294 N CA 1.935 55.011 53.050 0.043 0.000 0.848 294 N CB -0.392 38.118 38.487 0.039 0.000 1.021 294 N HN 0.437 nan 8.380 nan 0.000 0.422 295 T N -0.624 113.999 114.554 0.116 0.000 2.915 295 T HA 0.018 4.366 4.350 -0.004 0.000 0.269 295 T C 1.715 176.402 174.700 -0.022 0.000 1.071 295 T CA 1.183 63.388 62.100 0.174 0.000 1.132 295 T CB -0.268 68.765 68.868 0.275 0.000 0.878 295 T HN 0.262 nan 8.240 nan 0.000 0.479 296 A N 0.350 123.142 122.820 -0.046 0.000 1.929 296 A HA 0.106 4.423 4.320 -0.004 0.000 0.216 296 A C 2.538 180.049 177.584 -0.122 0.000 1.176 296 A CA 1.448 53.408 52.037 -0.128 0.000 0.628 296 A CB -0.800 18.151 19.000 -0.081 0.000 0.816 296 A HN 0.440 nan 8.150 nan 0.000 0.444 297 V N -0.167 119.713 119.914 -0.058 0.000 2.427 297 V HA -0.196 3.921 4.120 -0.004 0.000 0.248 297 V C 3.011 179.071 176.094 -0.058 0.000 1.051 297 V CA 1.770 64.044 62.300 -0.043 0.000 1.048 297 V CB -1.008 30.809 31.823 -0.010 0.000 0.666 297 V HN 0.590 nan 8.190 nan 0.000 0.456 298 A N -0.422 122.368 122.820 -0.051 0.000 1.969 298 A HA -0.107 4.211 4.320 -0.004 0.000 0.218 298 A C 2.178 179.662 177.584 -0.165 0.000 1.169 298 A CA 1.470 53.464 52.037 -0.071 0.000 0.635 298 A CB -0.425 18.570 19.000 -0.009 0.000 0.810 298 A HN 0.518 nan 8.150 nan 0.000 0.445 299 L N -1.071 120.010 121.223 -0.236 0.000 2.109 299 L HA -0.107 4.230 4.340 -0.004 0.000 0.207 299 L C 2.677 179.388 176.870 -0.264 0.000 1.086 299 L CA 1.583 56.230 54.840 -0.321 0.000 0.760 299 L CB -0.709 41.011 42.059 -0.566 0.000 0.910 299 L HN 0.309 nan 8.230 nan 0.000 0.437 300 T N 0.155 114.587 114.554 -0.204 0.000 2.857 300 T HA -0.082 4.266 4.350 -0.004 0.000 0.266 300 T C 1.974 176.611 174.700 -0.105 0.000 1.048 300 T CA 1.004 63.016 62.100 -0.148 0.000 1.139 300 T CB -0.114 68.730 68.868 -0.040 0.000 0.874 300 T HN 0.168 nan 8.240 nan 0.000 0.455 301 L N 0.649 121.834 121.223 -0.063 0.000 2.141 301 L HA -0.031 4.307 4.340 -0.004 0.000 0.209 301 L C 2.796 179.601 176.870 -0.107 0.000 1.094 301 L CA 0.791 55.618 54.840 -0.021 0.000 0.763 301 L CB -0.420 41.626 42.059 -0.022 0.000 0.908 301 L HN 0.246 nan 8.230 nan 0.000 0.437 302 S N -1.192 114.408 115.700 -0.167 0.000 2.428 302 S HA -0.159 4.308 4.470 -0.004 0.000 0.230 302 S C 1.960 176.403 174.600 -0.262 0.000 1.014 302 S CA 0.847 58.931 58.200 -0.193 0.000 0.957 302 S CB -0.231 62.868 63.200 -0.167 0.000 0.784 302 S HN 0.509 nan 8.310 nan 0.000 0.499 303 C N 0.780 119.850 119.300 -0.383 0.000 2.472 303 C HA 0.202 4.659 4.460 -0.004 0.000 0.278 303 C C 0.799 175.323 174.990 -0.775 0.000 1.447 303 C CA 0.087 58.761 59.018 -0.573 0.000 1.773 303 C CB -1.647 25.595 27.740 -0.830 0.000 1.793 303 C HN 0.596 nan 8.230 nan 0.000 0.544 304 F N -0.349 119.463 119.950 -0.230 0.000 2.814 304 F HA 0.447 4.971 4.527 -0.006 0.000 0.326 304 F C 1.382 176.957 175.800 -0.376 0.000 1.159 304 F CA 0.335 58.167 58.000 -0.280 0.000 1.234 304 F CB -0.193 38.578 39.000 -0.381 0.000 1.016 304 F HN 0.175 nan 8.300 nan 0.000 0.510 305 G N -0.444 107.890 108.800 -0.778 0.000 2.391 305 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.204 305 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.204 305 G C 0.448 175.138 174.900 -0.350 0.000 1.012 305 G CA -0.259 44.373 45.100 -0.781 0.000 0.651 305 G HN 0.136 nan 8.290 nan 0.000 0.494 306 T N 3.721 118.156 114.554 -0.199 0.000 2.759 306 T HA 0.407 4.755 4.350 -0.004 0.000 0.273 306 T C 0.482 175.122 174.700 -0.100 0.000 0.938 306 T CA 0.677 62.713 62.100 -0.106 0.000 1.197 306 T CB 0.442 69.272 68.868 -0.064 0.000 0.887 306 T HN 0.442 nan 8.240 nan 0.000 0.540 307 K N 2.297 122.658 120.400 -0.065 0.000 2.090 307 K HA 0.388 4.706 4.320 -0.004 0.000 0.249 307 K C 1.216 177.813 176.600 -0.006 0.000 0.995 307 K CA -0.938 55.332 56.287 -0.027 0.000 0.914 307 K CB 1.276 33.779 32.500 0.006 0.000 1.057 307 K HN 0.347 nan 8.250 nan 0.000 0.462 308 R N 0.985 121.492 120.500 0.011 0.000 2.275 308 R HA -0.083 4.255 4.340 -0.004 0.000 0.199 308 R C 1.540 177.857 176.300 0.028 0.000 0.989 308 R CA 0.861 56.975 56.100 0.023 0.000 1.016 308 R CB 0.144 30.464 30.300 0.033 0.000 0.918 308 R HN 0.711 nan 8.270 nan 0.000 0.473 309 E N -0.154 120.065 120.200 0.032 0.000 2.371 309 E HA 0.116 4.463 4.350 -0.004 0.000 0.194 309 E C 0.641 177.257 176.600 0.027 0.000 1.012 309 E CA 0.489 56.908 56.400 0.033 0.000 0.860 309 E CB 0.399 30.124 29.700 0.042 0.000 0.811 309 E HN 0.160 nan 8.360 nan 0.000 0.502 310 G N -0.078 108.737 108.800 0.024 0.000 2.354 310 G HA2 0.019 3.977 3.960 -0.004 0.000 0.582 310 G HA3 0.019 3.977 3.960 -0.004 0.000 0.582 310 G C -1.700 173.218 174.900 0.030 0.000 1.316 310 G CA -0.608 44.504 45.100 0.021 0.000 0.995 310 G HN 0.169 nan 8.290 nan 0.000 0.573 311 N N 0.307 119.026 118.700 0.031 0.000 2.578 311 N HA 0.461 5.199 4.740 -0.004 0.000 0.282 311 N C -1.005 174.538 175.510 0.055 0.000 1.119 311 N CA -0.851 52.215 53.050 0.026 0.000 0.948 311 N CB 1.301 39.788 38.487 -0.001 0.000 1.546 311 N HN 0.827 nan 8.380 nan 0.000 0.525 312 H N 0.658 119.712 119.070 -0.027 0.000 2.589 312 H HA 0.404 4.959 4.556 -0.001 0.000 0.335 312 H C -0.627 174.773 175.328 0.121 0.000 1.019 312 H CA -0.741 55.295 56.048 -0.019 0.000 1.213 312 H CB 1.245 30.919 29.762 -0.147 0.000 1.472 312 H HN 0.333 nan 8.280 nan 0.000 0.508 313 K N 4.054 124.589 120.400 0.225 0.000 2.518 313 K HA 0.074 4.391 4.320 -0.004 0.000 0.276 313 K C -2.272 174.396 176.600 0.114 0.000 0.974 313 K CA -0.825 55.537 56.287 0.125 0.000 0.986 313 K CB 0.279 32.873 32.500 0.155 0.000 0.901 313 K HN 0.425 nan 8.250 nan 0.000 0.497 314 P HA 0.037 nan 4.420 nan 0.000 0.274 314 P C -1.058 176.268 177.300 0.043 0.000 1.256 314 P CA -0.085 63.027 63.100 0.019 0.000 0.795 314 P CB 0.416 32.103 31.700 -0.022 0.000 1.038 315 E N -2.587 117.640 120.200 0.045 0.000 2.494 315 E HA -0.193 4.154 4.350 -0.004 0.000 0.249 315 E C -0.697 175.903 176.600 -0.001 0.000 1.184 315 E CA 0.679 57.093 56.400 0.022 0.000 0.727 315 E CB -2.373 27.328 29.700 0.001 0.000 1.281 315 E HN 0.362 nan 8.360 nan 0.000 0.405 316 T N 0.744 115.308 114.554 0.017 0.000 2.841 316 T HA 0.293 4.640 4.350 -0.004 0.000 0.285 316 T C -0.848 173.792 174.700 -0.100 0.000 0.991 316 T CA -0.782 61.247 62.100 -0.119 0.000 0.966 316 T CB 1.583 70.289 68.868 -0.270 0.000 0.962 316 T HN 0.135 nan 8.240 nan 0.000 0.438 317 D N 1.592 121.908 120.400 -0.140 0.000 2.443 317 D HA 0.228 4.865 4.640 -0.004 0.000 0.221 317 D C -0.014 176.230 176.300 -0.094 0.000 1.097 317 D CA -0.521 53.453 54.000 -0.043 0.000 0.865 317 D CB 0.318 41.107 40.800 -0.019 0.000 1.034 317 D HN 0.517 nan 8.370 nan 0.000 0.511 318 Y N 2.712 123.010 120.300 -0.002 0.000 2.584 318 Y HA 0.162 4.714 4.550 0.002 0.000 0.317 318 Y C 0.394 176.286 175.900 -0.012 0.000 1.208 318 Y CA 0.051 58.147 58.100 -0.007 0.000 1.299 318 Y CB -0.107 38.344 38.460 -0.016 0.000 1.047 318 Y HN 0.264 nan 8.280 nan 0.000 0.506 319 L N 0.000 121.279 121.223 0.093 0.000 2.949 319 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 319 L CA 0.000 54.873 54.840 0.055 0.000 0.813 319 L CB 0.000 42.084 42.059 0.042 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502